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- ChemComp-A48: 4-[(DIMESITYLBORYL)(2,2,2-TRIFLUOROETHYL)AMINO]PHENOL -

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Basic information

EntryDatabase: PDB chemical components / ID: A48
NameName: 4-[(dimesitylboryl)(2,2,2-trifluoroethyl)amino]phenol
Synonyms: (N-2,2,2-TRIFLUOROETHYL-P-HYDROXYLANILINO)DIMESITYLBORANE

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Chemical information

Composition
Formula: C26H29BF3NO / Number of atoms: 61 / Formula weight: 439.321 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: A48 / Ideal coordinates details: Corina V3.40
History
Create componentJun 6, 2007
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04FC(F)(F)CN(c1ccc(O)cc1)B(c2c(cc(cc2C)C)C)c3c(cc(cc3C)C)C
CACTVS 3.341Cc1cc(C)c(B(N(CC(F)(F)F)c2ccc(O)cc2)c3c(C)cc(C)cc3C)c(C)c1
OpenEye OEToolkits 1.5.0B(c1c(cc(cc1C)C)C)(c2c(cc(cc2C)C)C)N(CC(F)(F)F)c3ccc(cc3)O

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SMILES CANONICAL

CACTVS 3.341Cc1cc(C)c(B(N(CC(F)(F)F)c2ccc(O)cc2)c3c(C)cc(C)cc3C)c(C)c1
OpenEye OEToolkits 1.5.0B(c1c(cc(cc1C)C)C)(c2c(cc(cc2C)C)C)N(CC(F)(F)F)c3ccc(cc3)O

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InChI

InChI 1.03InChI=1S/C26H29BF3NO/c1-16-11-18(3)24(19(4)12-16)27(25-20(5)13-17(2)14-21(25)6)31(15-26(28,29)30)22-7-9-23(32)10-8-22/h7-14,32H,15H2,1-6H3

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InChIKey

InChI 1.03DWBQXWOHSLDMOS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-{[bis(2,4,6-trimethylphenyl)boranyl](2,2,2-trifluoroethyl)amino}phenol
OpenEye OEToolkits 1.5.04-[bis(2,4,6-trimethylphenyl)boranyl-(2,2,2-trifluoroethyl)amino]phenol

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PDB entries

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PDB-2q6j:
Crystal Structure of Estrogen Receptor alpha Complexed to a B-N Substituted Ligand

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