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

C12H13FN2O2 — CID 107882902

IUPAC2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C12H13FN2O2/c1-8(12(16)17)15(2)7-9-3-4-11(13)10(5-9)6-14/h3-5,8H,7H2,1-2H3,(H,16,17)
InChIKeyQSYSVJNQFHSDKA-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.60
Rot. Bonds4

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

2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid (PubChem CID 107882902) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid
PubChem CID107882902
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C12H13FN2O2/c1-8(12(16)17)15(2)7-9-3-4-11(13)10(5-9)6-14/h3-5,8H,7H2,1-2H3,(H,16,17)
InChIKeyQSYSVJNQFHSDKA-UHFFFAOYSA-N
XLogP1.60
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

2-fluoro-5-[[methyl(1-methylsulfinylpropan-2-yl)amino]methyl]benzonitrile
CID 75509229
2-fluoro-5-[[2-hydroxypropyl(methyl)amino]methyl]benzonitrile
CID 103758717
2-[(4-fluorophenyl)methyl-methylamino]propanoic acid
CID 61413497
2-[(2-cyano-4-pyridinyl)methyl-methylamino]propanoic acid
CID 63883137
2-[(3-cyano-4-fluorophenyl)methylsulfinyl]-3-methylbutanoic acid
CID 107885678
2-[(3-cyano-4-fluorophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 103758312
2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid
CID 107882880
2-fluoro-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzonitrile
CID 113256156
3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid
CID 107881372
4-[(3-cyano-4-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 107882937
2-[(3-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
CID 114454928
5-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile
CID 103758555

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid?
The IUPAC name of 2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid (CID 107882902) is 2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid is CC(C(=O)O)N(C)Cc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid?
The InChIKey is QSYSVJNQFHSDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-8(12(16)17)15(2)7-9-3-4-11(13)10(5-9)6-14/h3-5,8H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid?
2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid has a molecular weight of 236.25 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 107882902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).