2-(4-aminobutyl)-5-fluorobenzoic acid

C11H14FNO2 — CID 117301287

IUPAC2-(4-aminobutyl)-5-fluorobenzoic acid
SMILESNCCCCc1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H14FNO2/c12-9-5-4-8(3-1-2-6-13)10(7-9)11(14)15/h4-5,7H,1-3,6,13H2,(H,14,15)
InChIKeySGQPALVVPAZBMJ-UHFFFAOYSA-N
MW211.24 g/mol
LogP1.81
Rot. Bonds5

About 2-(4-aminobutyl)-5-fluorobenzoic acid

2-(4-aminobutyl)-5-fluorobenzoic acid (PubChem CID 117301287) has the molecular formula C11H14FNO2 and a molecular weight of 211.24 g/mol. Its IUPAC name is 2-(4-aminobutyl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(4-aminobutyl)-5-fluorobenzoic acid
PubChem CID117301287
Molecular FormulaC11H14FNO2
Molecular Weight211.24 g/mol
Exact Mass211.10
IUPAC Name2-(4-aminobutyl)-5-fluorobenzoic acid
SMILESNCCCCc1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H14FNO2/c12-9-5-4-8(3-1-2-6-13)10(7-9)11(14)15/h4-5,7H,1-3,6,13H2,(H,14,15)
InChIKeySGQPALVVPAZBMJ-UHFFFAOYSA-N
XLogP1.81
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-aminobutyl)-5-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

Related Compounds

5-(4-aminobutyl)-4-fluoro-2-methylbenzoic acid
CID 117323433
3-(2-ethanehydrazonoyl-4-fluorophenyl)propan-1-amine
CID 143803168
2-(6-aminohexanoylamino)-5-fluorobenzoic acid
CID 61157607
2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid
CID 169448838
4-(4-fluoro-2-methoxyphenyl)butan-1-amine
CID 117287200
5-(2,4-difluorophenyl)-2-(2-sulfanylethyl)benzoic acid
CID 145031901
5-(2,4-difluorophenyl)-2-propylbenzoic acid
CID 130399404
2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluorobenzoic acid
CID 63289404
5-amino-1-(2-chloro-5-fluorophenyl)pentan-1-one
CID 105396458
2-[(2-bromo-4-fluorophenoxy)methyl]-5-fluorobenzoic acid
CID 63292656
3-(2-chloro-4-fluorophenyl)propan-1-amine;hydrochloride
CID 75366828
2-(aminomethyl)-5-fluorobenzamide;hydrochloride
CID 173145989

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)-5-fluorobenzoic acid?
The IUPAC name of 2-(4-aminobutyl)-5-fluorobenzoic acid (CID 117301287) is 2-(4-aminobutyl)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(4-aminobutyl)-5-fluorobenzoic acid?
The canonical SMILES for 2-(4-aminobutyl)-5-fluorobenzoic acid is NCCCCc1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-(4-aminobutyl)-5-fluorobenzoic acid?
The InChIKey is SGQPALVVPAZBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO2/c12-9-5-4-8(3-1-2-6-13)10(7-9)11(14)15/h4-5,7H,1-3,6,13H2,(H,14,15).
What are the key properties of 2-(4-aminobutyl)-5-fluorobenzoic acid?
2-(4-aminobutyl)-5-fluorobenzoic acid has a molecular weight of 211.24 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)-5-fluorobenzoic acid is sourced from PubChem (CID 117301287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).