3-[2-(butylamino)-4-fluorophenyl]prop-2-enoic acid

C13H16FNO2 — CID 66855759

IUPAC3-[2-(butylamino)-4-fluorophenyl]prop-2-enoic acid
SMILESCCCCNc1cc(F)ccc1C=CC(=O)O
InChIInChI=1S/C13H16FNO2/c1-2-3-8-15-12-9-11(14)6-4-10(12)5-7-13(16)17/h4-7,9,15H,2-3,8H2,1H3,(H,16,17)
InChIKeyNLXWPYUPLUAVIB-UHFFFAOYSA-N
MW237.27 g/mol
LogP3.14
Rot. Bonds6

About 3-[2-(butylamino)-4-fluorophenyl]prop-2-enoic acid

3-[2-(butylamino)-4-fluorophenyl]prop-2-enoic acid (PubChem CID 66855759) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 3-[2-(butylamino)-4-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(butylamino)-4-fluorophenyl]prop-2-enoic acid
PubChem CID66855759
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name3-[2-(butylamino)-4-fluorophenyl]prop-2-enoic acid
SMILESCCCCNc1cc(F)ccc1C=CC(=O)O
InChIInChI=1S/C13H16FNO2/c1-2-3-8-15-12-9-11(14)6-4-10(12)5-7-13(16)17/h4-7,9,15H,2-3,8H2,1H3,(H,16,17)
InChIKeyNLXWPYUPLUAVIB-UHFFFAOYSA-N
XLogP3.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-(butylamino)-4-fluorophenyl]prop-2-enoic 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

(E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid
CID 66856961
(E)-3-[2-(butylamino)-4-fluorophenyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 66856177
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
3-(5-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460406
3-(4-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460407
3-[2-fluoro-4-(pentylcarbamoyl)phenyl]prop-2-enoic acid
CID 76914025
3-(2-amino-4-fluorophenyl)prop-2-enoic acid
CID 169460317
2,5-difluoro-N-hexylaniline
CID 28877091
(E)-3-[5-fluoro-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 43313102
(E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 81476908
3-(2-amino-5-fluorophenyl)prop-2-enoic acid
CID 123339785
(E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid
CID 104781397

Frequently Asked Questions

What is the IUPAC name of 3-[2-(butylamino)-4-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(butylamino)-4-fluorophenyl]prop-2-enoic acid (CID 66855759) is 3-[2-(butylamino)-4-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(butylamino)-4-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(butylamino)-4-fluorophenyl]prop-2-enoic acid is CCCCNc1cc(F)ccc1C=CC(=O)O.
What is the InChIKey of 3-[2-(butylamino)-4-fluorophenyl]prop-2-enoic acid?
The InChIKey is NLXWPYUPLUAVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-2-3-8-15-12-9-11(14)6-4-10(12)5-7-13(16)17/h4-7,9,15H,2-3,8H2,1H3,(H,16,17).
What are the key properties of 3-[2-(butylamino)-4-fluorophenyl]prop-2-enoic acid?
3-[2-(butylamino)-4-fluorophenyl]prop-2-enoic acid has a molecular weight of 237.27 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(butylamino)-4-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 66855759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).