2-[(2,4-difluoroanilino)carbamoyl]benzoic acid

C14H10F2N2O3 — CID 1489617

IUPAC2-[(2,4-difluoroanilino)carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NNc1ccc(F)cc1F
InChIInChI=1S/C14H10F2N2O3/c15-8-5-6-12(11(16)7-8)17-18-13(19)9-3-1-2-4-10(9)14(20)21/h1-7,17H,(H,18,19)(H,20,21)
InChIKeyXXTITDWHGXJGMK-UHFFFAOYSA-N
MW292.24 g/mol
LogP2.42
Rot. Bonds4

About 2-[(2,4-difluoroanilino)carbamoyl]benzoic acid

2-[(2,4-difluoroanilino)carbamoyl]benzoic acid (PubChem CID 1489617) has the molecular formula C14H10F2N2O3 and a molecular weight of 292.24 g/mol. Its IUPAC name is 2-[(2,4-difluoroanilino)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(2,4-difluoroanilino)carbamoyl]benzoic acid
PubChem CID1489617
Molecular FormulaC14H10F2N2O3
Molecular Weight292.24 g/mol
Exact Mass292.07
IUPAC Name2-[(2,4-difluoroanilino)carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NNc1ccc(F)cc1F
InChIInChI=1S/C14H10F2N2O3/c15-8-5-6-12(11(16)7-8)17-18-13(19)9-3-1-2-4-10(9)14(20)21/h1-7,17H,(H,18,19)(H,20,21)
InChIKeyXXTITDWHGXJGMK-UHFFFAOYSA-N
XLogP2.42
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluoroanilino)carbamoyl]benzoic acid?
The IUPAC name of 2-[(2,4-difluoroanilino)carbamoyl]benzoic acid (CID 1489617) is 2-[(2,4-difluoroanilino)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(2,4-difluoroanilino)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(2,4-difluoroanilino)carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)NNc1ccc(F)cc1F.
What is the InChIKey of 2-[(2,4-difluoroanilino)carbamoyl]benzoic acid?
The InChIKey is XXTITDWHGXJGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2O3/c15-8-5-6-12(11(16)7-8)17-18-13(19)9-3-1-2-4-10(9)14(20)21/h1-7,17H,(H,18,19)(H,20,21).
What are the key properties of 2-[(2,4-difluoroanilino)carbamoyl]benzoic acid?
2-[(2,4-difluoroanilino)carbamoyl]benzoic acid has a molecular weight of 292.24 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluoroanilino)carbamoyl]benzoic acid is sourced from PubChem (CID 1489617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).