2-(3,4-difluoro-2-methylanilino)-5-(trifluoromethyl)benzoic acid

C15H10F5NO2 — CID 155452887

IUPAC2-(3,4-difluoro-2-methylanilino)-5-(trifluoromethyl)benzoic acid
SMILESCc1c(Nc2ccc(C(F)(F)F)cc2C(=O)O)ccc(F)c1F
InChIInChI=1S/C15H10F5NO2/c1-7-11(5-3-10(16)13(7)17)21-12-4-2-8(15(18,19)20)6-9(12)14(22)23/h2-6,21H,1H3,(H,22,23)
InChIKeyPGOJSIUADXOWMM-UHFFFAOYSA-N
MW331.24 g/mol
LogP4.73
Rot. Bonds3

About 2-(3,4-difluoro-2-methylanilino)-5-(trifluoromethyl)benzoic acid

2-(3,4-difluoro-2-methylanilino)-5-(trifluoromethyl)benzoic acid (PubChem CID 155452887) has the molecular formula C15H10F5NO2 and a molecular weight of 331.24 g/mol. Its IUPAC name is 2-(3,4-difluoro-2-methylanilino)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(3,4-difluoro-2-methylanilino)-5-(trifluoromethyl)benzoic acid
PubChem CID155452887
Molecular FormulaC15H10F5NO2
Molecular Weight331.24 g/mol
Exact Mass331.06
IUPAC Name2-(3,4-difluoro-2-methylanilino)-5-(trifluoromethyl)benzoic acid
SMILESCc1c(Nc2ccc(C(F)(F)F)cc2C(=O)O)ccc(F)c1F
InChIInChI=1S/C15H10F5NO2/c1-7-11(5-3-10(16)13(7)17)21-12-4-2-8(15(18,19)20)6-9(12)14(22)23/h2-6,21H,1H3,(H,22,23)
InChIKeyPGOJSIUADXOWMM-UHFFFAOYSA-N
XLogP4.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-methyl-1,3-thiazol-5-yl)amino]-5-(trifluoromethyl)benzoic acid
CID 155452784
2-(methylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 22268814
2-(4-bromo-2-methylanilino)-4-(trifluoromethyl)benzoic acid
CID 155452295
2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66270088
2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid
CID 114093515
2-(methylsulfamoylamino)-5-(trifluoromethyl)benzoic acid
CID 114806531
2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 62711635
2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-(trifluoromethyl)benzoic acid
CID 106345777
2-(butylamino)-5-(trifluoromethyl)benzoic acid
CID 22143324
2-[(2-methylcyclopropyl)amino]-5-(trifluoromethyl)benzoic acid
CID 62710809
2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid
CID 66269364
3-[2-fluoro-5-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 105062709

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluoro-2-methylanilino)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(3,4-difluoro-2-methylanilino)-5-(trifluoromethyl)benzoic acid (CID 155452887) is 2-(3,4-difluoro-2-methylanilino)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(3,4-difluoro-2-methylanilino)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(3,4-difluoro-2-methylanilino)-5-(trifluoromethyl)benzoic acid is Cc1c(Nc2ccc(C(F)(F)F)cc2C(=O)O)ccc(F)c1F.
What is the InChIKey of 2-(3,4-difluoro-2-methylanilino)-5-(trifluoromethyl)benzoic acid?
The InChIKey is PGOJSIUADXOWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F5NO2/c1-7-11(5-3-10(16)13(7)17)21-12-4-2-8(15(18,19)20)6-9(12)14(22)23/h2-6,21H,1H3,(H,22,23).
What are the key properties of 2-(3,4-difluoro-2-methylanilino)-5-(trifluoromethyl)benzoic acid?
2-(3,4-difluoro-2-methylanilino)-5-(trifluoromethyl)benzoic acid has a molecular weight of 331.24 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluoro-2-methylanilino)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 155452887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).