N-[cyano-(2-fluorophenyl)methyl]-N,3-dimethylbutanamide

C14H17FN2O — CID 82118902

IUPACN-[cyano-(2-fluorophenyl)methyl]-N,3-dimethylbutanamide
SMILESCC(C)CC(=O)N(C)C(C#N)c1ccccc1F
InChIInChI=1S/C14H17FN2O/c1-10(2)8-14(18)17(3)13(9-16)11-6-4-5-7-12(11)15/h4-7,10,13H,8H2,1-3H3
InChIKeyIDZDRUYZFHJJNG-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.89
Rot. Bonds4

About N-[cyano-(2-fluorophenyl)methyl]-N,3-dimethylbutanamide

N-[cyano-(2-fluorophenyl)methyl]-N,3-dimethylbutanamide (PubChem CID 82118902) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is N-[cyano-(2-fluorophenyl)methyl]-N,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[cyano-(2-fluorophenyl)methyl]-N,3-dimethylbutanamide
PubChem CID82118902
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC NameN-[cyano-(2-fluorophenyl)methyl]-N,3-dimethylbutanamide
SMILESCC(C)CC(=O)N(C)C(C#N)c1ccccc1F
InChIInChI=1S/C14H17FN2O/c1-10(2)8-14(18)17(3)13(9-16)11-6-4-5-7-12(11)15/h4-7,10,13H,8H2,1-3H3
InChIKeyIDZDRUYZFHJJNG-UHFFFAOYSA-N
XLogP2.89
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[cyano-(2-fluorophenyl)methyl]-N,3-dimethylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(2-fluorophenyl)methyl]-N,3-dimethylbutanamide?
The IUPAC name of N-[cyano-(2-fluorophenyl)methyl]-N,3-dimethylbutanamide (CID 82118902) is N-[cyano-(2-fluorophenyl)methyl]-N,3-dimethylbutanamide.
What is the SMILES notation for N-[cyano-(2-fluorophenyl)methyl]-N,3-dimethylbutanamide?
The canonical SMILES for N-[cyano-(2-fluorophenyl)methyl]-N,3-dimethylbutanamide is CC(C)CC(=O)N(C)C(C#N)c1ccccc1F.
What is the InChIKey of N-[cyano-(2-fluorophenyl)methyl]-N,3-dimethylbutanamide?
The InChIKey is IDZDRUYZFHJJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-10(2)8-14(18)17(3)13(9-16)11-6-4-5-7-12(11)15/h4-7,10,13H,8H2,1-3H3.
What are the key properties of N-[cyano-(2-fluorophenyl)methyl]-N,3-dimethylbutanamide?
N-[cyano-(2-fluorophenyl)methyl]-N,3-dimethylbutanamide has a molecular weight of 248.30 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(2-fluorophenyl)methyl]-N,3-dimethylbutanamide is sourced from PubChem (CID 82118902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).