2-amino-6-(4-ethylazepan-1-yl)-3-fluorobenzoic acid

C15H21FN2O2 — CID 83206321

IUPAC2-amino-6-(4-ethylazepan-1-yl)-3-fluorobenzoic acid
SMILESCCC1CCCN(c2ccc(F)c(N)c2C(=O)O)CC1
InChIInChI=1S/C15H21FN2O2/c1-2-10-4-3-8-18(9-7-10)12-6-5-11(16)14(17)13(12)15(19)20/h5-6,10H,2-4,7-9,17H2,1H3,(H,19,20)
InChIKeyPTJLWSFFFUKMKJ-UHFFFAOYSA-N
MW280.34 g/mol
LogP3.12
Rot. Bonds3

About 2-amino-6-(4-ethylazepan-1-yl)-3-fluorobenzoic acid

2-amino-6-(4-ethylazepan-1-yl)-3-fluorobenzoic acid (PubChem CID 83206321) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-amino-6-(4-ethylazepan-1-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-(4-ethylazepan-1-yl)-3-fluorobenzoic acid
PubChem CID83206321
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name2-amino-6-(4-ethylazepan-1-yl)-3-fluorobenzoic acid
SMILESCCC1CCCN(c2ccc(F)c(N)c2C(=O)O)CC1
InChIInChI=1S/C15H21FN2O2/c1-2-10-4-3-8-18(9-7-10)12-6-5-11(16)14(17)13(12)15(19)20/h5-6,10H,2-4,7-9,17H2,1H3,(H,19,20)
InChIKeyPTJLWSFFFUKMKJ-UHFFFAOYSA-N
XLogP3.12
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-6-(4-ethylazepan-1-yl)-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 2-amino-6-(4-ethylazepan-1-yl)-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-(4-ethylazepan-1-yl)-3-fluorobenzoic acid (CID 83206321) is 2-amino-6-(4-ethylazepan-1-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-(4-ethylazepan-1-yl)-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-(4-ethylazepan-1-yl)-3-fluorobenzoic acid is CCC1CCCN(c2ccc(F)c(N)c2C(=O)O)CC1.
What is the InChIKey of 2-amino-6-(4-ethylazepan-1-yl)-3-fluorobenzoic acid?
The InChIKey is PTJLWSFFFUKMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-2-10-4-3-8-18(9-7-10)12-6-5-11(16)14(17)13(12)15(19)20/h5-6,10H,2-4,7-9,17H2,1H3,(H,19,20).
What are the key properties of 2-amino-6-(4-ethylazepan-1-yl)-3-fluorobenzoic acid?
2-amino-6-(4-ethylazepan-1-yl)-3-fluorobenzoic acid has a molecular weight of 280.34 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(4-ethylazepan-1-yl)-3-fluorobenzoic acid is sourced from PubChem (CID 83206321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).