2-amino-N-(2-cyano-3-fluorophenyl)-4-methylpentanamide

C13H16FN3O — CID 43580760

IUPAC2-amino-N-(2-cyano-3-fluorophenyl)-4-methylpentanamide
SMILESCC(C)CC(N)C(=O)Nc1cccc(F)c1C#N
InChIInChI=1S/C13H16FN3O/c1-8(2)6-11(16)13(18)17-12-5-3-4-10(14)9(12)7-15/h3-5,8,11H,6,16H2,1-2H3,(H,17,18)
InChIKeyQHZQFXIEDCZSLQ-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.01
Rot. Bonds4

About 2-amino-N-(2-cyano-3-fluorophenyl)-4-methylpentanamide

2-amino-N-(2-cyano-3-fluorophenyl)-4-methylpentanamide (PubChem CID 43580760) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-amino-N-(2-cyano-3-fluorophenyl)-4-methylpentanamide.

Molecular Properties

Compound Name2-amino-N-(2-cyano-3-fluorophenyl)-4-methylpentanamide
PubChem CID43580760
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name2-amino-N-(2-cyano-3-fluorophenyl)-4-methylpentanamide
SMILESCC(C)CC(N)C(=O)Nc1cccc(F)c1C#N
InChIInChI=1S/C13H16FN3O/c1-8(2)6-11(16)13(18)17-12-5-3-4-10(14)9(12)7-15/h3-5,8,11H,6,16H2,1-2H3,(H,17,18)
InChIKeyQHZQFXIEDCZSLQ-UHFFFAOYSA-N
XLogP2.01
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-cyano-3-fluorophenyl)-4-methylpentanamide?
The IUPAC name of 2-amino-N-(2-cyano-3-fluorophenyl)-4-methylpentanamide (CID 43580760) is 2-amino-N-(2-cyano-3-fluorophenyl)-4-methylpentanamide.
What is the SMILES notation for 2-amino-N-(2-cyano-3-fluorophenyl)-4-methylpentanamide?
The canonical SMILES for 2-amino-N-(2-cyano-3-fluorophenyl)-4-methylpentanamide is CC(C)CC(N)C(=O)Nc1cccc(F)c1C#N.
What is the InChIKey of 2-amino-N-(2-cyano-3-fluorophenyl)-4-methylpentanamide?
The InChIKey is QHZQFXIEDCZSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-8(2)6-11(16)13(18)17-12-5-3-4-10(14)9(12)7-15/h3-5,8,11H,6,16H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-N-(2-cyano-3-fluorophenyl)-4-methylpentanamide?
2-amino-N-(2-cyano-3-fluorophenyl)-4-methylpentanamide has a molecular weight of 249.29 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-cyano-3-fluorophenyl)-4-methylpentanamide is sourced from PubChem (CID 43580760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).