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Summary Geometry Related PDB entries

A1JCO

Summary

Name:	(2E)-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
Formula:	C16 H10 F3 N O3
Formal charge:	0
Formula weight:	321.251 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2E)-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
OpenEye OEToolkits	3.1.0.0	(~{E})-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=[N+]([O-])c1ccc(/C=C/C(=O)c2cccc(c2)C(F)(F)F)cc1
InChI	InChI	1.06	InChI=1S/C16H10F3NO3/c17-16(18,19)13-3-1-2-12(10-13)15(21)9-6-11-4-7-14(8-5-11)20(22)23/h1-10H/b9-6+
InChIKey	InChI	1.06	ATSHMFNBWPTQLJ-RMKNXTFCSA-N
SMILES_CANONICAL	CACTVS	3.385	[O-][N+](=O)c1ccc(/C=C/C(=O)c2cccc(c2)C(F)(F)F)cc1
SMILES	CACTVS	3.385	[O-][N+](=O)c1ccc(C=CC(=O)c2cccc(c2)C(F)(F)F)cc1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)C(F)(F)F)C(=O)/C=C/c2ccc(cc2)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)C(F)(F)F)C(=O)C=Cc2ccc(cc2)[N+](=O)[O-]

258222

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