3-[(2-cyano-4-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid

C13H15FN2O2 — CID 55170970

IUPAC3-[(2-cyano-4-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1ccc(F)cc1C#N)C(=O)O
InChIInChI=1S/C13H15FN2O2/c1-9(13(17)18)7-16(2)8-10-3-4-12(14)5-11(10)6-15/h3-5,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyPGMSMXJLCCANNQ-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.85
Rot. Bonds5

About 3-[(2-cyano-4-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid

3-[(2-cyano-4-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid (PubChem CID 55170970) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 3-[(2-cyano-4-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-cyano-4-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
PubChem CID55170970
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name3-[(2-cyano-4-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1ccc(F)cc1C#N)C(=O)O
InChIInChI=1S/C13H15FN2O2/c1-9(13(17)18)7-16(2)8-10-3-4-12(14)5-11(10)6-15/h3-5,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyPGMSMXJLCCANNQ-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 62197976
3-[(2,4-dihydroxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65067189
3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 61412681
4-fluoro-2-[[methyl(2-methylbutyl)amino]methyl]benzonitrile
CID 103760781
2-[(2-amino-2-oxoethyl)-[(2-cyano-4-fluorophenyl)methyl]amino]acetic acid
CID 107440261
2-[(2-cyano-4-fluorophenyl)methylsulfonyl-propan-2-ylamino]acetic acid
CID 122072208
2-(2-cyano-4-fluorophenyl)propanoic acid
CID 130135521
4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
CID 82328751
3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65316606
3-[(4-cyano-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103722515
2-[(2-cyano-5-fluorophenyl)methyl-methylamino]-N-(2-methylpropyl)acetamide
CID 107902919
(2-cyano-4-fluorophenyl)methylcarbamic acid
CID 67439404

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyano-4-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-cyano-4-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid (CID 55170970) is 3-[(2-cyano-4-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-cyano-4-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-cyano-4-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid is CC(CN(C)Cc1ccc(F)cc1C#N)C(=O)O.
What is the InChIKey of 3-[(2-cyano-4-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is PGMSMXJLCCANNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-9(13(17)18)7-16(2)8-10-3-4-12(14)5-11(10)6-15/h3-5,9H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(2-cyano-4-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid?
3-[(2-cyano-4-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 250.27 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyano-4-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55170970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).