3-amino-2-(3-chloro-4-fluoroanilino)benzoic acid

C13H10ClFN2O2 — CID 112577948

IUPAC3-amino-2-(3-chloro-4-fluoroanilino)benzoic acid
SMILESNc1cccc(C(=O)O)c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H10ClFN2O2/c14-9-6-7(4-5-10(9)15)17-12-8(13(18)19)2-1-3-11(12)16/h1-6,17H,16H2,(H,18,19)
InChIKeyBKBWKXXWIOOZIH-UHFFFAOYSA-N
MW280.69 g/mol
LogP3.50
Rot. Bonds3

About 3-amino-2-(3-chloro-4-fluoroanilino)benzoic acid

3-amino-2-(3-chloro-4-fluoroanilino)benzoic acid (PubChem CID 112577948) has the molecular formula C13H10ClFN2O2 and a molecular weight of 280.69 g/mol. Its IUPAC name is 3-amino-2-(3-chloro-4-fluoroanilino)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(3-chloro-4-fluoroanilino)benzoic acid
PubChem CID112577948
Molecular FormulaC13H10ClFN2O2
Molecular Weight280.69 g/mol
Exact Mass280.04
IUPAC Name3-amino-2-(3-chloro-4-fluoroanilino)benzoic acid
SMILESNc1cccc(C(=O)O)c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H10ClFN2O2/c14-9-6-7(4-5-10(9)15)17-12-8(13(18)19)2-1-3-11(12)16/h1-6,17H,16H2,(H,18,19)
InChIKeyBKBWKXXWIOOZIH-UHFFFAOYSA-N
XLogP3.50
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-(3-chloro-4-fluoroanilino)benzamide
CID 112577949
3-amino-2-(naphthalen-2-ylamino)benzoic acid
CID 115934693
3-amino-2-chloro-N-(3-chloro-4-fluorophenyl)benzamide
CID 112574586
3-(3-chloro-4-fluoroanilino)benzoic acid
CID 82536192
1-[2-amino-5-(3-chloro-4-fluoroanilino)phenyl]ethanone
CID 104612312
3-amino-2-(2-chloro-4-iodoanilino)benzoic acid
CID 107607626
3-amino-2-(2-fluoro-5-methoxyanilino)benzoic acid
CID 115935321
2-amino-6-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid
CID 83215734
2-(3-chloro-4-fluoroanilino)-5-methylbenzoic acid
CID 63537148
N-(3-chloro-4-fluorophenyl)-2,6-dimethylaniline
CID 82536210
2-[(3-chloro-4-fluorophenyl)methylamino]-3-fluorobenzoic acid
CID 62649558
4-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid
CID 55108022

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-chloro-4-fluoroanilino)benzoic acid?
The IUPAC name of 3-amino-2-(3-chloro-4-fluoroanilino)benzoic acid (CID 112577948) is 3-amino-2-(3-chloro-4-fluoroanilino)benzoic acid.
What is the SMILES notation for 3-amino-2-(3-chloro-4-fluoroanilino)benzoic acid?
The canonical SMILES for 3-amino-2-(3-chloro-4-fluoroanilino)benzoic acid is Nc1cccc(C(=O)O)c1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-amino-2-(3-chloro-4-fluoroanilino)benzoic acid?
The InChIKey is BKBWKXXWIOOZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2/c14-9-6-7(4-5-10(9)15)17-12-8(13(18)19)2-1-3-11(12)16/h1-6,17H,16H2,(H,18,19).
What are the key properties of 3-amino-2-(3-chloro-4-fluoroanilino)benzoic acid?
3-amino-2-(3-chloro-4-fluoroanilino)benzoic acid has a molecular weight of 280.69 g/mol, XLogP of 3.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-chloro-4-fluoroanilino)benzoic acid is sourced from PubChem (CID 112577948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).