3-(2-fluoro-N-prop-2-enylanilino)propanoic acid

C12H14FNO2 — CID 82317541

IUPAC3-(2-fluoro-N-prop-2-enylanilino)propanoic acid
SMILESC=CCN(CCC(=O)O)c1ccccc1F
InChIInChI=1S/C12H14FNO2/c1-2-8-14(9-7-12(15)16)11-6-4-3-5-10(11)13/h2-6H,1,7-9H2,(H,15,16)
InChIKeyINQMQZRWLBJTIE-UHFFFAOYSA-N
MW223.25 g/mol
LogP2.29
Rot. Bonds6

About 3-(2-fluoro-N-prop-2-enylanilino)propanoic acid

3-(2-fluoro-N-prop-2-enylanilino)propanoic acid (PubChem CID 82317541) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 3-(2-fluoro-N-prop-2-enylanilino)propanoic acid.

Molecular Properties

Compound Name3-(2-fluoro-N-prop-2-enylanilino)propanoic acid
PubChem CID82317541
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name3-(2-fluoro-N-prop-2-enylanilino)propanoic acid
SMILESC=CCN(CCC(=O)O)c1ccccc1F
InChIInChI=1S/C12H14FNO2/c1-2-8-14(9-7-12(15)16)11-6-4-3-5-10(11)13/h2-6H,1,7-9H2,(H,15,16)
InChIKeyINQMQZRWLBJTIE-UHFFFAOYSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[N-(2-aminoethyl)-2-fluoroanilino]propanoic acid
CID 117013428
3-(2-nitro-N-prop-2-enylanilino)propanoic acid
CID 121010017
3-(N-butyl-2-fluoroanilino)propanoic acid
CID 82317948
3-(2,6-dichloro-N-prop-2-enylanilino)propanoic acid
CID 82317554
3-[[2-(2-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82326624
3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid
CID 82317527
3-[4-(dimethylamino)-N-prop-2-enylanilino]propanoic acid
CID 82317597
3-(4-bromo-2-methyl-N-prop-2-enylanilino)propanoic acid
CID 82317625
3-(2,4-dimethoxy-N-prop-2-enylanilino)propanoic acid
CID 82317570
3-(4-acetyl-N-prop-2-enylanilino)propanoic acid
CID 82317530
3-[[(2-fluorophenyl)methyl-prop-2-enylcarbamoyl]amino]propanoic acid
CID 122019259
3-[N-(carboxymethyl)-2,6-difluoroanilino]propanoic acid
CID 82317064

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-N-prop-2-enylanilino)propanoic acid?
The IUPAC name of 3-(2-fluoro-N-prop-2-enylanilino)propanoic acid (CID 82317541) is 3-(2-fluoro-N-prop-2-enylanilino)propanoic acid.
What is the SMILES notation for 3-(2-fluoro-N-prop-2-enylanilino)propanoic acid?
The canonical SMILES for 3-(2-fluoro-N-prop-2-enylanilino)propanoic acid is C=CCN(CCC(=O)O)c1ccccc1F.
What is the InChIKey of 3-(2-fluoro-N-prop-2-enylanilino)propanoic acid?
The InChIKey is INQMQZRWLBJTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-2-8-14(9-7-12(15)16)11-6-4-3-5-10(11)13/h2-6H,1,7-9H2,(H,15,16).
What are the key properties of 3-(2-fluoro-N-prop-2-enylanilino)propanoic acid?
3-(2-fluoro-N-prop-2-enylanilino)propanoic acid has a molecular weight of 223.25 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-N-prop-2-enylanilino)propanoic acid is sourced from PubChem (CID 82317541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).