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Summary Geometry Related PDB entries

LGD

Summary

Name:	6-[BIS(2,2,2-TRIFLUOROETHYL)AMINO]-4-(TRIFLUOROMETHYL)QUINOLIN-2(1H)-ONE
Synonyms:	1,2-DIHYDRO-6-N,N-BIS(2,2,2-TRIFLUOROETHYL)AMINO-4-TRIFLUOROMETHYL-2-QUINOLINONE
Formula:	C14 H9 F9 N2 O
Formal charge:	0
Formula weight:	392.22 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)quinolin-2(1H)-one
OpenEye OEToolkits	1.5.0	6-(bis(2,2,2-trifluoroethyl)amino)-4-(trifluoromethyl)-1H-quinolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)CN(c2ccc1c(C(=CC(=O)N1)C(F)(F)F)c2)CC(F)(F)F
SMILES_CANONICAL	CACTVS	3.341	FC(F)(F)CN(CC(F)(F)F)c1ccc2NC(=O)C=C(c2c1)C(F)(F)F
SMILES	CACTVS	3.341	FC(F)(F)CN(CC(F)(F)F)c1ccc2NC(=O)C=C(c2c1)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc2c(cc1N(CC(F)(F)F)CC(F)(F)F)C(=CC(=O)N2)C(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1N(CC(F)(F)F)CC(F)(F)F)C(=CC(=O)N2)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C14H9F9N2O/c15-12(16,17)5-25(6-13(18,19)20)7-1-2-10-8(3-7)9(14(21,22)23)4-11(26)24-10/h1-4H,5-6H2,(H,24,26)
InChIKey	InChI	1.03	ULBPQWIGZUGPHU-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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