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Summary Geometry Related PDB entries

A48

Summary

Name:	4-[(DIMESITYLBORYL)(2,2,2-TRIFLUOROETHYL)AMINO]PHENOL
Synonyms:	(N-2,2,2-TRIFLUOROETHYL-P-HYDROXYLANILINO)DIMESITYLBORANE
Formula:	C26 H29 B F3 N O
Formal charge:	0
Formula weight:	439.321 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-{[bis(2,4,6-trimethylphenyl)boranyl](2,2,2-trifluoroethyl)amino}phenol
OpenEye OEToolkits	1.5.0	4-[bis(2,4,6-trimethylphenyl)boranyl-(2,2,2-trifluoroethyl)amino]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)CN(c1ccc(O)cc1)B(c2c(cc(cc2C)C)C)c3c(cc(cc3C)C)C
SMILES_CANONICAL	CACTVS	3.341	Cc1cc(C)c(B(N(CC(F)(F)F)c2ccc(O)cc2)c3c(C)cc(C)cc3C)c(C)c1
SMILES	CACTVS	3.341	Cc1cc(C)c(B(N(CC(F)(F)F)c2ccc(O)cc2)c3c(C)cc(C)cc3C)c(C)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	B(c1c(cc(cc1C)C)C)(c2c(cc(cc2C)C)C)N(CC(F)(F)F)c3ccc(cc3)O
SMILES	OpenEye OEToolkits	1.5.0	B(c1c(cc(cc1C)C)C)(c2c(cc(cc2C)C)C)N(CC(F)(F)F)c3ccc(cc3)O
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	DWBQXWOHSLDMOS-UHFFFAOYSA-N

246704

PDB entries from 2025-12-24

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