4-(3,4-difluoroanilino)-2-methylbenzoic acid

C14H11F2NO2 — CID 113399992

IUPAC4-(3,4-difluoroanilino)-2-methylbenzoic acid
SMILESCc1cc(Nc2ccc(F)c(F)c2)ccc1C(=O)O
InChIInChI=1S/C14H11F2NO2/c1-8-6-9(2-4-11(8)14(18)19)17-10-3-5-12(15)13(16)7-10/h2-7,17H,1H3,(H,18,19)
InChIKeyFIQJNHNBOIIMHL-UHFFFAOYSA-N
MW263.24 g/mol
LogP3.72
Rot. Bonds3

About 4-(3,4-difluoroanilino)-2-methylbenzoic acid

4-(3,4-difluoroanilino)-2-methylbenzoic acid (PubChem CID 113399992) has the molecular formula C14H11F2NO2 and a molecular weight of 263.24 g/mol. Its IUPAC name is 4-(3,4-difluoroanilino)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(3,4-difluoroanilino)-2-methylbenzoic acid
PubChem CID113399992
Molecular FormulaC14H11F2NO2
Molecular Weight263.24 g/mol
Exact Mass263.08
IUPAC Name4-(3,4-difluoroanilino)-2-methylbenzoic acid
SMILESCc1cc(Nc2ccc(F)c(F)c2)ccc1C(=O)O
InChIInChI=1S/C14H11F2NO2/c1-8-6-9(2-4-11(8)14(18)19)17-10-3-5-12(15)13(16)7-10/h2-7,17H,1H3,(H,18,19)
InChIKeyFIQJNHNBOIIMHL-UHFFFAOYSA-N
XLogP3.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid
CID 107575463
2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 63499677
5-(4-carbamoyl-3-methylanilino)-2-methylbenzoic acid
CID 81269584
2-fluoro-4-(4-methyl-3-nitroanilino)benzoic acid
CID 107793349
4-[(3,4-difluorobenzoyl)amino]-2-fluorobenzoic acid
CID 103791546
2-fluoro-4-(hydroxyamino)benzoic acid
CID 142889242
6-chloro-2-(3,4-difluoroanilino)pyridine-3-carboxylic acid
CID 63376482
4-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid
CID 103513243
4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
CID 114002149
2-methyl-4-[(3-methylpyrazin-2-yl)amino]benzoic acid
CID 83065152
4-[(2-methoxycarbonyl-4-pyridinyl)amino]-2-methylbenzoic acid
CID 66284982
2-(4-fluoro-3-methylanilino)pyridine-3-carboxylic acid
CID 62812366

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluoroanilino)-2-methylbenzoic acid?
The IUPAC name of 4-(3,4-difluoroanilino)-2-methylbenzoic acid (CID 113399992) is 4-(3,4-difluoroanilino)-2-methylbenzoic acid.
What is the SMILES notation for 4-(3,4-difluoroanilino)-2-methylbenzoic acid?
The canonical SMILES for 4-(3,4-difluoroanilino)-2-methylbenzoic acid is Cc1cc(Nc2ccc(F)c(F)c2)ccc1C(=O)O.
What is the InChIKey of 4-(3,4-difluoroanilino)-2-methylbenzoic acid?
The InChIKey is FIQJNHNBOIIMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO2/c1-8-6-9(2-4-11(8)14(18)19)17-10-3-5-12(15)13(16)7-10/h2-7,17H,1H3,(H,18,19).
What are the key properties of 4-(3,4-difluoroanilino)-2-methylbenzoic acid?
4-(3,4-difluoroanilino)-2-methylbenzoic acid has a molecular weight of 263.24 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluoroanilino)-2-methylbenzoic acid is sourced from PubChem (CID 113399992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).