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

C15H12F3NO2 — CID 63499677

IUPAC2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid
SMILESCc1cc(Nc2ccc(C(F)(F)F)cc2)ccc1C(=O)O
InChIInChI=1S/C15H12F3NO2/c1-9-8-12(6-7-13(9)14(20)21)19-11-4-2-10(3-5-11)15(16,17)18/h2-8,19H,1H3,(H,20,21)
InChIKeyPHFDYMFMBJETBI-UHFFFAOYSA-N
MW295.26 g/mol
LogP4.46
Rot. Bonds3

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

2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid (PubChem CID 63499677) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is 2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid
PubChem CID63499677
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC Name2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid
SMILESCc1cc(Nc2ccc(C(F)(F)F)cc2)ccc1C(=O)O
InChIInChI=1S/C15H12F3NO2/c1-9-8-12(6-7-13(9)14(20)21)19-11-4-2-10(3-5-11)15(16,17)18/h2-8,19H,1H3,(H,20,21)
InChIKeyPHFDYMFMBJETBI-UHFFFAOYSA-N
XLogP4.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 63499316
2-bromo-5-[4-(trifluoromethyl)anilino]benzoic acid
CID 115296056
4-(3,4-difluoroanilino)-2-methylbenzoic acid
CID 113399992
4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid
CID 107575463
4-(3,4-dimethylanilino)benzoic acid
CID 62230347
2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 81281565
ethane;4-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 144664157
4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
CID 67542151
5-(4-carbamoyl-3-methylanilino)-2-methylbenzoic acid
CID 81269584
4-[(2-methoxycarbonyl-4-pyridinyl)amino]-2-methylbenzoic acid
CID 66284982
2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117220530
1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 57301024

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid?
The IUPAC name of 2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid (CID 63499677) is 2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid.
What is the SMILES notation for 2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid?
The canonical SMILES for 2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid is Cc1cc(Nc2ccc(C(F)(F)F)cc2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid?
The InChIKey is PHFDYMFMBJETBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2/c1-9-8-12(6-7-13(9)14(20)21)19-11-4-2-10(3-5-11)15(16,17)18/h2-8,19H,1H3,(H,20,21).
What are the key properties of 2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid?
2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid has a molecular weight of 295.26 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid is sourced from PubChem (CID 63499677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).