(E)-3-[4-[but-3-enyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid

C14H16FNO2 — CID 114265161

IUPAC(E)-3-[4-[but-3-enyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
SMILESC=CCCN(C)c1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C14H16FNO2/c1-3-4-9-16(2)13-7-5-11(10-12(13)15)6-8-14(17)18/h3,5-8,10H,1,4,9H2,2H3,(H,17,18)/b8-6+
InChIKeyKHOUZHRAHPQRCL-SOFGYWHQSA-N
MW249.29 g/mol
LogP2.94
Rot. Bonds6

About (E)-3-[4-[but-3-enyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid

(E)-3-[4-[but-3-enyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 114265161) has the molecular formula C14H16FNO2 and a molecular weight of 249.29 g/mol. Its IUPAC name is (E)-3-[4-[but-3-enyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[but-3-enyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
PubChem CID114265161
Molecular FormulaC14H16FNO2
Molecular Weight249.29 g/mol
Exact Mass249.12
IUPAC Name(E)-3-[4-[but-3-enyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
SMILESC=CCCN(C)c1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C14H16FNO2/c1-3-4-9-16(2)13-7-5-11(10-12(13)15)6-8-14(17)18/h3,5-8,10H,1,4,9H2,2H3,(H,17,18)/b8-6+
InChIKeyKHOUZHRAHPQRCL-SOFGYWHQSA-N
XLogP2.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[but-3-enyl(methyl)amino]-3-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-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid
CID 55226773
(E)-3-[3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enoic acid
CID 112662454
3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76950944
(E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid
CID 102995308
3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76998002
3-[3-fluoro-4-(3-fluoro-N-methylanilino)phenyl]prop-2-enoic acid
CID 76930880
(E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 112663960
(E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid
CID 81057863
3-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76993769
3-[4-[butyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 76906813
(E)-3-[4-[methyl(propyl)amino]-3-nitrophenyl]prop-2-enoic acid
CID 43271505
(E)-3-[4-[2-(dimethylamino)ethylsulfamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 116529793

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[but-3-enyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[but-3-enyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid (CID 114265161) is (E)-3-[4-[but-3-enyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[but-3-enyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[but-3-enyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid is C=CCCN(C)c1ccc(/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-3-[4-[but-3-enyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is KHOUZHRAHPQRCL-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-3-4-9-16(2)13-7-5-11(10-12(13)15)6-8-14(17)18/h3,5-8,10H,1,4,9H2,2H3,(H,17,18)/b8-6+.
What are the key properties of (E)-3-[4-[but-3-enyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid?
(E)-3-[4-[but-3-enyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 249.29 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[but-3-enyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 114265161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).