3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid

C15H12F3NO2 — CID 82095988

IUPAC3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H12F3NO2/c16-15(17,18)12-5-2-6-13(8-12)19-9-10-3-1-4-11(7-10)14(20)21/h1-8,19H,9H2,(H,20,21)
InChIKeyGMFCPVWXAWBRBR-UHFFFAOYSA-N
MW295.26 g/mol
LogP4.02
Rot. Bonds4

About 3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid

3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid (PubChem CID 82095988) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
PubChem CID82095988
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC Name3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H12F3NO2/c16-15(17,18)12-5-2-6-13(8-12)19-9-10-3-1-4-11(7-10)14(20)21/h1-8,19H,9H2,(H,20,21)
InChIKeyGMFCPVWXAWBRBR-UHFFFAOYSA-N
XLogP4.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[3-(trifluoromethyl)anilino]methyl]benzamide
CID 28571852
N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 10658372
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid
CID 155154139
3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 67186153
3-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249430
3-[[4-(carboxymethyl)anilino]methyl]benzoic acid
CID 82095805
3-[(3,4-dicyanoanilino)methyl]benzoic acid
CID 107791372
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
N-[(3-chloro-4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 81143843
3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid
CID 4987566
3-[[3-(morpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122029654
4-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103232147

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid?
The IUPAC name of 3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid (CID 82095988) is 3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid?
The canonical SMILES for 3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid is O=C(O)c1cccc(CNc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid?
The InChIKey is GMFCPVWXAWBRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2/c16-15(17,18)12-5-2-6-13(8-12)19-9-10-3-1-4-11(7-10)14(20)21/h1-8,19H,9H2,(H,20,21).
What are the key properties of 3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid?
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid has a molecular weight of 295.26 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid is sourced from PubChem (CID 82095988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).