51R

3-(trifluoromethyl)aniline

Created:	2015-07-13
Last modified:	2016-08-03

Find Related PDB Entry
1 entries where 51R is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	17
Chiral Atom Count	0
Bond Count	17
Aromatic Bond Count	6

2D diagram of 51R

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	3-(trifluoromethyl)aniline
Systematic Name (OpenEye OEToolkits)	3-(trifluoromethyl)aniline
Formula	C₇ H₆ F₃ N
Molecular Weight	161.124
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccc(cc1C(F)(F)F)N
SMILES	CACTVS	3.385	Nc1cccc(c1)C(F)(F)F
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)N)C(F)(F)F
Canonical SMILES	CACTVS	3.385	Nc1cccc(c1)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)N)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2
InChIKey	InChI	1.03	VIUDTWATMPPKEL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	7375
ChEMBL	CHEMBL1162293
CCDC/CSD	SIMTEO

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.