3-[(2,4-difluorophenyl)carbamoylamino]-4-methylbenzoic acid

C15H12F2N2O3 — CID 1297024

IUPAC3-[(2,4-difluorophenyl)carbamoylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C15H12F2N2O3/c1-8-2-3-9(14(20)21)6-13(8)19-15(22)18-12-5-4-10(16)7-11(12)17/h2-7H,1H3,(H,20,21)(H2,18,19,22)
InChIKeyFUOYJOHIIKHTFH-UHFFFAOYSA-N
MW306.27 g/mol
LogP3.62
Rot. Bonds3

About 3-[(2,4-difluorophenyl)carbamoylamino]-4-methylbenzoic acid

3-[(2,4-difluorophenyl)carbamoylamino]-4-methylbenzoic acid (PubChem CID 1297024) has the molecular formula C15H12F2N2O3 and a molecular weight of 306.27 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)carbamoylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)carbamoylamino]-4-methylbenzoic acid
PubChem CID1297024
Molecular FormulaC15H12F2N2O3
Molecular Weight306.27 g/mol
Exact Mass306.08
IUPAC Name3-[(2,4-difluorophenyl)carbamoylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C15H12F2N2O3/c1-8-2-3-9(14(20)21)6-13(8)19-15(22)18-12-5-4-10(16)7-11(12)17/h2-7H,1H3,(H,20,21)(H2,18,19,22)
InChIKeyFUOYJOHIIKHTFH-UHFFFAOYSA-N
XLogP3.62
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-difluorophenyl)-3-(5-fluoro-2-methylphenyl)urea
CID 46859678
3-fluoro-4-[(2-methylphenyl)carbamoylamino]benzoic acid
CID 63189842
3-[(3-fluorophenyl)carbamoylamino]-4-methylbenzoic acid
CID 6467536
1-(2,4-difluorophenyl)-3-(4-fluoro-2-methylphenyl)urea
CID 17263659
3-[(2,4-difluorophenyl)carbamoylamino]benzoic acid
CID 6464794
5-[(5-fluoro-2-methylphenyl)carbamoylamino]pyridine-3-carboxylic acid
CID 63158221
3-amino-N-(2,4-difluorophenyl)-4-methylbenzamide
CID 16784210
1-(2,4-difluorophenyl)-3-(4-methoxy-2-methylphenyl)urea
CID 972200
1-(2,4-difluorophenyl)-3-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]urea
CID 47005881
1-N,4-N-bis(2,4-difluorophenyl)benzene-1,4-dicarboxamide
CID 3596826
3-[(2,4-difluorophenyl)carbamoylamino]thiophene-2-carboxylic acid
CID 43214101
4-(2,5-difluoroanilino)-3-methylbenzoic acid
CID 63212505

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)carbamoylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(2,4-difluorophenyl)carbamoylamino]-4-methylbenzoic acid (CID 1297024) is 3-[(2,4-difluorophenyl)carbamoylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(2,4-difluorophenyl)carbamoylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(2,4-difluorophenyl)carbamoylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 3-[(2,4-difluorophenyl)carbamoylamino]-4-methylbenzoic acid?
The InChIKey is FUOYJOHIIKHTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O3/c1-8-2-3-9(14(20)21)6-13(8)19-15(22)18-12-5-4-10(16)7-11(12)17/h2-7H,1H3,(H,20,21)(H2,18,19,22).
What are the key properties of 3-[(2,4-difluorophenyl)carbamoylamino]-4-methylbenzoic acid?
3-[(2,4-difluorophenyl)carbamoylamino]-4-methylbenzoic acid has a molecular weight of 306.27 g/mol, XLogP of 3.62, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)carbamoylamino]-4-methylbenzoic acid is sourced from PubChem (CID 1297024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).