2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid

C13H15FN2O2 — CID 107118791

IUPAC2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)Cc1cccc(C#N)c1F
InChIInChI=1S/C13H15FN2O2/c1-3-11(13(17)18)16(2)8-10-6-4-5-9(7-15)12(10)14/h4-6,11H,3,8H2,1-2H3,(H,17,18)
InChIKeyJWUMFACDPOYNDG-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.99
Rot. Bonds5

About 2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid

2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid (PubChem CID 107118791) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
PubChem CID107118791
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)Cc1cccc(C#N)c1F
InChIInChI=1S/C13H15FN2O2/c1-3-11(13(17)18)16(2)8-10-6-4-5-9(7-15)12(10)14/h4-6,11H,3,8H2,1-2H3,(H,17,18)
InChIKeyJWUMFACDPOYNDG-UHFFFAOYSA-N
XLogP1.99
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic 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

2-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 107118765
3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 107118782
2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107426085
4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118788
2-[(2,6-difluorophenyl)methyl-methylamino]butanoic acid
CID 65068207
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756
3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile
CID 107114943
2-[(2,4-dihydroxyphenyl)methyl-methylamino]butanoic acid
CID 65067634
3-[[ethyl(2-methylpropyl)amino]methyl]-2-fluorobenzonitrile
CID 103912046
ethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 134652102
methyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate
CID 103912107
1-phenylethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 139788900

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid?
The IUPAC name of 2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid (CID 107118791) is 2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid.
What is the SMILES notation for 2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid?
The canonical SMILES for 2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid is CCC(C(=O)O)N(C)Cc1cccc(C#N)c1F.
What is the InChIKey of 2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid?
The InChIKey is JWUMFACDPOYNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-3-11(13(17)18)16(2)8-10-6-4-5-9(7-15)12(10)14/h4-6,11H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid?
2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid has a molecular weight of 250.27 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 107118791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).