2-[(4-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetic acid

C13H13FN2O2 — CID 79277564

IUPAC2-[(4-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1ccc(C#N)cc1F
InChIInChI=1S/C13H13FN2O2/c1-2-5-16(9-13(17)18)8-11-4-3-10(7-15)6-12(11)14/h2-4,6H,1,5,8-9H2,(H,17,18)
InChIKeyQXCHSZACWPJJBS-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.77
Rot. Bonds6

About 2-[(4-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetic acid

2-[(4-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetic acid (PubChem CID 79277564) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-[(4-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetic acid
PubChem CID79277564
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name2-[(4-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1ccc(C#N)cc1F
InChIInChI=1S/C13H13FN2O2/c1-2-5-16(9-13(17)18)8-11-4-3-10(7-15)6-12(11)14/h2-4,6H,1,5,8-9H2,(H,17,18)
InChIKeyQXCHSZACWPJJBS-UHFFFAOYSA-N
XLogP1.77
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile
CID 47038993
2-[(2-butoxy-2-oxoethyl)-[(4-cyano-2-fluorophenyl)methyl]amino]acetic acid
CID 175859507
2-[(4-cyano-2-fluorophenyl)methyl-cyclopentylamino]acetic acid
CID 60833177
ethyl 2-[(5-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetate
CID 78977896
2-[carboxymethyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
CID 63645803
2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetic acid
CID 79276072
4-[(4-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 55006024
2-[(5-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 43442256
N-tert-butyl-2-[(4-cyano-2-fluorophenyl)methyl-ethylamino]acetamide
CID 36797986
2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid
CID 79277476
2-[(3-cyano-4-methoxyphenyl)methyl-prop-2-enylamino]acetic acid
CID 79275467
4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluorobenzonitrile
CID 78927351

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetic acid (CID 79277564) is 2-[(4-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(4-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(4-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)Cc1ccc(C#N)cc1F.
What is the InChIKey of 2-[(4-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetic acid?
The InChIKey is QXCHSZACWPJJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-2-5-16(9-13(17)18)8-11-4-3-10(7-15)6-12(11)14/h2-4,6H,1,5,8-9H2,(H,17,18).
What are the key properties of 2-[(4-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetic acid?
2-[(4-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetic acid has a molecular weight of 248.26 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79277564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).