2-amino-4-chloro-3-fluorobenzoic acid

C7H5ClFNO2 — CID 28974171

IUPAC2-amino-4-chloro-3-fluorobenzoic acid
SMILESNc1c(C(=O)O)ccc(Cl)c1F
InChIInChI=1S/C7H5ClFNO2/c8-4-2-1-3(7(11)12)6(10)5(4)9/h1-2H,10H2,(H,11,12)
InChIKeyAHROQQNUCNZNTI-UHFFFAOYSA-N
MW189.57 g/mol
LogP1.76
Rot. Bonds1

About 2-amino-4-chloro-3-fluorobenzoic acid

2-amino-4-chloro-3-fluorobenzoic acid (PubChem CID 28974171) has the molecular formula C7H5ClFNO2 and a molecular weight of 189.57 g/mol. Its IUPAC name is 2-amino-4-chloro-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-4-chloro-3-fluorobenzoic acid
PubChem CID28974171
Molecular FormulaC7H5ClFNO2
Molecular Weight189.57 g/mol
Exact Mass189.00
IUPAC Name2-amino-4-chloro-3-fluorobenzoic acid
SMILESNc1c(C(=O)O)ccc(Cl)c1F
InChIInChI=1S/C7H5ClFNO2/c8-4-2-1-3(7(11)12)6(10)5(4)9/h1-2H,10H2,(H,11,12)
InChIKeyAHROQQNUCNZNTI-UHFFFAOYSA-N
XLogP1.76
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.57
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-3-fluorobenzoic acid?
The IUPAC name of 2-amino-4-chloro-3-fluorobenzoic acid (CID 28974171) is 2-amino-4-chloro-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-4-chloro-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-4-chloro-3-fluorobenzoic acid is Nc1c(C(=O)O)ccc(Cl)c1F.
What is the InChIKey of 2-amino-4-chloro-3-fluorobenzoic acid?
The InChIKey is AHROQQNUCNZNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClFNO2/c8-4-2-1-3(7(11)12)6(10)5(4)9/h1-2H,10H2,(H,11,12).
What are the key properties of 2-amino-4-chloro-3-fluorobenzoic acid?
2-amino-4-chloro-3-fluorobenzoic acid has a molecular weight of 189.57 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-3-fluorobenzoic acid is sourced from PubChem (CID 28974171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).