3AE

4-(trifluoromethyl)benzoic acid

Created:	2014-07-16
Last modified:	2015-05-06

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2 entries where 3AE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	18
Chiral Atom Count	0
Bond Count	18
Aromatic Bond Count	6

2D diagram of 3AE

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Chemical Component Summary
Name	4-(trifluoromethyl)benzoic acid
Systematic Name (OpenEye OEToolkits)	4-(trifluoromethyl)benzoic acid
Formula	C₈ H₅ F₃ O₂
Molecular Weight	190.119
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1ccc(C(=O)O)cc1
SMILES	CACTVS	3.385	OC(=O)c1ccc(cc1)C(F)(F)F
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1C(=O)O)C(F)(F)F
Canonical SMILES	CACTVS	3.385	OC(=O)c1ccc(cc1)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1C(=O)O)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
InChIKey	InChI	1.03	SWKPKONEIZGROQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	9966
ChEMBL	CHEMBL443234
ChEBI	CHEBI:60696
CCDC/CSD	ROSPOH, IWUSUR

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.