3-[(3-fluorophenyl)methyl-methylamino]prop-2-enoic acid

C11H12FNO2 — CID 79889362

IUPAC3-[(3-fluorophenyl)methyl-methylamino]prop-2-enoic acid
SMILESCN(C=CC(=O)O)Cc1cccc(F)c1
InChIInChI=1S/C11H12FNO2/c1-13(6-5-11(14)15)8-9-3-2-4-10(12)7-9/h2-7H,8H2,1H3,(H,14,15)
InChIKeyCGMRCAVMCZLORF-UHFFFAOYSA-N
MW209.22 g/mol
LogP1.86
Rot. Bonds4

About 3-[(3-fluorophenyl)methyl-methylamino]prop-2-enoic acid

3-[(3-fluorophenyl)methyl-methylamino]prop-2-enoic acid (PubChem CID 79889362) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl-methylamino]prop-2-enoic acid.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl-methylamino]prop-2-enoic acid
PubChem CID79889362
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name3-[(3-fluorophenyl)methyl-methylamino]prop-2-enoic acid
SMILESCN(C=CC(=O)O)Cc1cccc(F)c1
InChIInChI=1S/C11H12FNO2/c1-13(6-5-11(14)15)8-9-3-2-4-10(12)7-9/h2-7H,8H2,1H3,(H,14,15)
InChIKeyCGMRCAVMCZLORF-UHFFFAOYSA-N
XLogP1.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(3-fluorophenyl)methyl-methylamino]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

3-[(3-bromophenyl)methyl-methylamino]prop-2-enoic acid
CID 79896324
(E)-4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54874794
5-[(3-fluorophenyl)methyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62934884
N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 60631048
N-[(3-fluorophenyl)methyl]-2-methoxy-N-methylacetamide
CID 60636361
3-[methyl-[(4-methylphenyl)methyl]amino]prop-2-enoic acid
CID 79889279
2,2-difluoro-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 103600519
3-amino-N-[(3-fluorophenyl)methyl]-N-methyl-3-sulfanylidenepropanamide
CID 28942552
(E)-4-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54875274
1-cyano-N-[(3-fluorophenyl)methyl]-N-methylformamide
CID 115172406
N-[(3-fluorophenyl)methyl]-N-methyl-3-methylsulfonylpropanamide
CID 78851523
2-amino-3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 115179409

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl-methylamino]prop-2-enoic acid?
The IUPAC name of 3-[(3-fluorophenyl)methyl-methylamino]prop-2-enoic acid (CID 79889362) is 3-[(3-fluorophenyl)methyl-methylamino]prop-2-enoic acid.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl-methylamino]prop-2-enoic acid?
The canonical SMILES for 3-[(3-fluorophenyl)methyl-methylamino]prop-2-enoic acid is CN(C=CC(=O)O)Cc1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl-methylamino]prop-2-enoic acid?
The InChIKey is CGMRCAVMCZLORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2/c1-13(6-5-11(14)15)8-9-3-2-4-10(12)7-9/h2-7H,8H2,1H3,(H,14,15).
What are the key properties of 3-[(3-fluorophenyl)methyl-methylamino]prop-2-enoic acid?
3-[(3-fluorophenyl)methyl-methylamino]prop-2-enoic acid has a molecular weight of 209.22 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl-methylamino]prop-2-enoic acid is sourced from PubChem (CID 79889362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).