5-chloro-4-(difluoromethyl)-2-(4-fluoro-2-methylanilino)benzoic acid

C15H11ClF3NO2 — CID 155452781

IUPAC5-chloro-4-(difluoromethyl)-2-(4-fluoro-2-methylanilino)benzoic acid
SMILESCc1cc(F)ccc1Nc1cc(C(F)F)c(Cl)cc1C(=O)O
InChIInChI=1S/C15H11ClF3NO2/c1-7-4-8(17)2-3-12(7)20-13-6-9(14(18)19)11(16)5-10(13)15(21)22/h2-6,14,20H,1H3,(H,21,22)
InChIKeyBYPAROWFEFIYES-UHFFFAOYSA-N
MW329.71 g/mol
LogP5.17
Rot. Bonds4

About 5-chloro-4-(difluoromethyl)-2-(4-fluoro-2-methylanilino)benzoic acid

5-chloro-4-(difluoromethyl)-2-(4-fluoro-2-methylanilino)benzoic acid (PubChem CID 155452781) has the molecular formula C15H11ClF3NO2 and a molecular weight of 329.71 g/mol. Its IUPAC name is 5-chloro-4-(difluoromethyl)-2-(4-fluoro-2-methylanilino)benzoic acid.

Molecular Properties

Compound Name5-chloro-4-(difluoromethyl)-2-(4-fluoro-2-methylanilino)benzoic acid
PubChem CID155452781
Molecular FormulaC15H11ClF3NO2
Molecular Weight329.71 g/mol
Exact Mass329.04
IUPAC Name5-chloro-4-(difluoromethyl)-2-(4-fluoro-2-methylanilino)benzoic acid
SMILESCc1cc(F)ccc1Nc1cc(C(F)F)c(Cl)cc1C(=O)O
InChIInChI=1S/C15H11ClF3NO2/c1-7-4-8(17)2-3-12(7)20-13-6-9(14(18)19)11(16)5-10(13)15(21)22/h2-6,14,20H,1H3,(H,21,22)
InChIKeyBYPAROWFEFIYES-UHFFFAOYSA-N
XLogP5.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.71
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-4-(4-fluoro-2-methylanilino)pyridine-3-carboxylic acid
CID 164529757
5-chloro-2-(4-fluoro-2-methylanilino)-6-methylpyridine-3-carboxylic acid
CID 155452459
5,6-dichloro-4-(4-fluoro-2-methylanilino)pyridine-3-carboxylic acid
CID 118412477
2-(2-chloro-5-fluoroanilino)-5-fluorobenzoic acid
CID 175233849
3-(4-fluoro-2-methylanilino)pyridine-4-carboxylic acid
CID 105062559
methyl 4-chloro-5-cyano-2-(4-fluoro-2-methylanilino)benzoate
CID 155452530
3,5-difluoro-4-(4-fluoro-2-methylanilino)benzoic acid
CID 63183976
5-amino-3-chloro-2-(4-fluoro-2-methylanilino)benzamide
CID 107193351
3-amino-4-(4-fluoro-2-methylanilino)benzoic acid
CID 54888083
2-chloro-4-fluoro-N-(4-fluoro-2-methylphenyl)benzamide
CID 6468797
4-(2,5-difluoroanilino)-3-methylbenzoic acid
CID 63212505
5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoic acid
CID 107193296

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(difluoromethyl)-2-(4-fluoro-2-methylanilino)benzoic acid?
The IUPAC name of 5-chloro-4-(difluoromethyl)-2-(4-fluoro-2-methylanilino)benzoic acid (CID 155452781) is 5-chloro-4-(difluoromethyl)-2-(4-fluoro-2-methylanilino)benzoic acid.
What is the SMILES notation for 5-chloro-4-(difluoromethyl)-2-(4-fluoro-2-methylanilino)benzoic acid?
The canonical SMILES for 5-chloro-4-(difluoromethyl)-2-(4-fluoro-2-methylanilino)benzoic acid is Cc1cc(F)ccc1Nc1cc(C(F)F)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-4-(difluoromethyl)-2-(4-fluoro-2-methylanilino)benzoic acid?
The InChIKey is BYPAROWFEFIYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO2/c1-7-4-8(17)2-3-12(7)20-13-6-9(14(18)19)11(16)5-10(13)15(21)22/h2-6,14,20H,1H3,(H,21,22).
What are the key properties of 5-chloro-4-(difluoromethyl)-2-(4-fluoro-2-methylanilino)benzoic acid?
5-chloro-4-(difluoromethyl)-2-(4-fluoro-2-methylanilino)benzoic acid has a molecular weight of 329.71 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(difluoromethyl)-2-(4-fluoro-2-methylanilino)benzoic acid is sourced from PubChem (CID 155452781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).