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

C12H13FN2O2 — CID 65263981

IUPAC2-[(4-cyano-2-fluorophenyl)methylamino]-2-methylpropanoic acid
SMILESCC(C)(NCc1ccc(C#N)cc1F)C(=O)O
InChIInChI=1S/C12H13FN2O2/c1-12(2,11(16)17)15-7-9-4-3-8(6-14)5-10(9)13/h3-5,15H,7H2,1-2H3,(H,16,17)
InChIKeyQUCURPGNRSJMJX-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.65
Rot. Bonds4

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

2-[(4-cyano-2-fluorophenyl)methylamino]-2-methylpropanoic acid (PubChem CID 65263981) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 2-[(4-cyano-2-fluorophenyl)methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-cyano-2-fluorophenyl)methylamino]-2-methylpropanoic acid
PubChem CID65263981
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name2-[(4-cyano-2-fluorophenyl)methylamino]-2-methylpropanoic acid
SMILESCC(C)(NCc1ccc(C#N)cc1F)C(=O)O
InChIInChI=1S/C12H13FN2O2/c1-12(2,11(16)17)15-7-9-4-3-8(6-14)5-10(9)13/h3-5,15H,7H2,1-2H3,(H,16,17)
InChIKeyQUCURPGNRSJMJX-UHFFFAOYSA-N
XLogP1.65
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-fluorophenyl)methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-cyano-2-fluorophenyl)methylamino]-2-methylpropanoic acid (CID 65263981) is 2-[(4-cyano-2-fluorophenyl)methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-cyano-2-fluorophenyl)methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-cyano-2-fluorophenyl)methylamino]-2-methylpropanoic acid is CC(C)(NCc1ccc(C#N)cc1F)C(=O)O.
What is the InChIKey of 2-[(4-cyano-2-fluorophenyl)methylamino]-2-methylpropanoic acid?
The InChIKey is QUCURPGNRSJMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-12(2,11(16)17)15-7-9-4-3-8(6-14)5-10(9)13/h3-5,15H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4-cyano-2-fluorophenyl)methylamino]-2-methylpropanoic acid?
2-[(4-cyano-2-fluorophenyl)methylamino]-2-methylpropanoic acid has a molecular weight of 236.25 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-fluorophenyl)methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65263981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).