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

C12H13FN2O2 — CID 107118782

IUPAC3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cccc(C#N)c1F
InChIInChI=1S/C12H13FN2O2/c1-15(6-5-11(16)17)8-10-4-2-3-9(7-14)12(10)13/h2-4H,5-6,8H2,1H3,(H,16,17)
InChIKeyQIBUHUCRKKABPC-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.60
Rot. Bonds5

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

3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid (PubChem CID 107118782) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
PubChem CID107118782
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cccc(C#N)c1F
InChIInChI=1S/C12H13FN2O2/c1-15(6-5-11(16)17)8-10-4-2-3-9(7-14)12(10)13/h2-4H,5-6,8H2,1H3,(H,16,17)
InChIKeyQIBUHUCRKKABPC-UHFFFAOYSA-N
XLogP1.60
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118788
2-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 107118765
2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107426085
2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118791
methyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate
CID 103912107
3-[(2-cyanophenyl)methyl-propylamino]propanoic acid
CID 82327915
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756
3-[(2-cyanophenyl)methyl-(2-hydroxypropyl)amino]propanoic acid
CID 82327918
3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile
CID 107114943
2-fluoro-3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]benzonitrile
CID 103912076
4-[2-carboxyethyl-[(2-cyanophenyl)methyl]amino]butanoic acid
CID 82327931
3-[(2-cyanophenyl)methyl-(2-methoxyethyl)amino]propanoic acid
CID 82327928

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid?
The IUPAC name of 3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid (CID 107118782) is 3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid is CN(CCC(=O)O)Cc1cccc(C#N)c1F.
What is the InChIKey of 3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid?
The InChIKey is QIBUHUCRKKABPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-15(6-5-11(16)17)8-10-4-2-3-9(7-14)12(10)13/h2-4H,5-6,8H2,1H3,(H,16,17).
What are the key properties of 3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid?
3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid has a molecular weight of 236.25 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 107118782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).