3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid

C15H11ClF3NO2 — CID 155154139

IUPAC3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C15H11ClF3NO2/c16-12-7-11(15(17,18)19)4-5-13(12)20-8-9-2-1-3-10(6-9)14(21)22/h1-7,20H,8H2,(H,21,22)
InChIKeyDSIILFILWHUZHP-UHFFFAOYSA-N
MW329.71 g/mol
LogP4.67
Rot. Bonds4

About 3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid

3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid (PubChem CID 155154139) has the molecular formula C15H11ClF3NO2 and a molecular weight of 329.71 g/mol. Its IUPAC name is 3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid
PubChem CID155154139
Molecular FormulaC15H11ClF3NO2
Molecular Weight329.71 g/mol
Exact Mass329.04
IUPAC Name3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C15H11ClF3NO2/c16-12-7-11(15(17,18)19)4-5-13(12)20-8-9-2-1-3-10(6-9)14(21)22/h1-7,20H,8H2,(H,21,22)
InChIKeyDSIILFILWHUZHP-UHFFFAOYSA-N
XLogP4.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.71
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid
CID 63087800
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988
3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid
CID 103236447
[4-[[2-chloro-4-(trifluoromethyl)anilino]methyl]phenyl]methanol
CID 115969616
3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 67186153
3-[(5-bromo-2-chloroanilino)methyl]benzoic acid
CID 103249805
2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 28521330
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 17102273
3-[(2,4,6-trichloroanilino)methyl]benzoic acid
CID 103236893
3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid
CID 62502243
3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid
CID 79623354
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid?
The IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid (CID 155154139) is 3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid?
The canonical SMILES for 3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid is O=C(O)c1cccc(CNc2ccc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid?
The InChIKey is DSIILFILWHUZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO2/c16-12-7-11(15(17,18)19)4-5-13(12)20-8-9-2-1-3-10(6-9)14(21)22/h1-7,20H,8H2,(H,21,22).
What are the key properties of 3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid?
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid has a molecular weight of 329.71 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid is sourced from PubChem (CID 155154139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).