Chemical Components in the PDB

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ANI : Summary

Code

ANI

One-letter code

X

Molecule name

4-(trifluoromethyl)aniline

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(trifluoromethyl)aniline
OpenEye OEToolkits 1.7.0 4-(trifluoromethyl)aniline

Formula

C7 H6 F3 N

Formal charge

0

Molecular weight

161.124 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1ccc(N)cc1
SMILES CACTVS 3.370 Nc1ccc(cc1)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1C(F)(F)F)N
Canonical SMILES CACTVS 3.370 Nc1ccc(cc1)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1C(F)(F)F)N

IUPAC InChI

InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2

IUPAC InChI key

ODGIMMLDVSWADK-UHFFFAOYSA-N
ANI

wwPDB Information

Atom count

17 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned