4-amino-2-ethyl-3-fluorobenzoic acid

C9H10FNO2 — CID 53430245

IUPAC4-amino-2-ethyl-3-fluorobenzoic acid
SMILESCCc1c(C(=O)O)ccc(N)c1F
InChIInChI=1S/C9H10FNO2/c1-2-5-6(9(12)13)3-4-7(11)8(5)10/h3-4H,2,11H2,1H3,(H,12,13)
InChIKeyRBCOYQJLEOWDCT-UHFFFAOYSA-N
MW183.18 g/mol
LogP1.67
Rot. Bonds2

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

4-amino-2-ethyl-3-fluorobenzoic acid (PubChem CID 53430245) has the molecular formula C9H10FNO2 and a molecular weight of 183.18 g/mol. Its IUPAC name is 4-amino-2-ethyl-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-amino-2-ethyl-3-fluorobenzoic acid
PubChem CID53430245
Molecular FormulaC9H10FNO2
Molecular Weight183.18 g/mol
Exact Mass183.07
IUPAC Name4-amino-2-ethyl-3-fluorobenzoic acid
SMILESCCc1c(C(=O)O)ccc(N)c1F
InChIInChI=1S/C9H10FNO2/c1-2-5-6(9(12)13)3-4-7(11)8(5)10/h3-4H,2,11H2,1H3,(H,12,13)
InChIKeyRBCOYQJLEOWDCT-UHFFFAOYSA-N
XLogP1.67
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-amino-2-ethyl-3-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-ethyl-3-fluorobenzoic acid?
The IUPAC name of 4-amino-2-ethyl-3-fluorobenzoic acid (CID 53430245) is 4-amino-2-ethyl-3-fluorobenzoic acid.
What is the SMILES notation for 4-amino-2-ethyl-3-fluorobenzoic acid?
The canonical SMILES for 4-amino-2-ethyl-3-fluorobenzoic acid is CCc1c(C(=O)O)ccc(N)c1F.
What is the InChIKey of 4-amino-2-ethyl-3-fluorobenzoic acid?
The InChIKey is RBCOYQJLEOWDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2/c1-2-5-6(9(12)13)3-4-7(11)8(5)10/h3-4H,2,11H2,1H3,(H,12,13).
What are the key properties of 4-amino-2-ethyl-3-fluorobenzoic acid?
4-amino-2-ethyl-3-fluorobenzoic acid has a molecular weight of 183.18 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-ethyl-3-fluorobenzoic acid is sourced from PubChem (CID 53430245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).