2-cyano-N-[(4-fluorophenyl)methyl]-N,2-dimethylbutanamide

C14H17FN2O — CID 114291206

IUPAC2-cyano-N-[(4-fluorophenyl)methyl]-N,2-dimethylbutanamide
SMILESCCC(C)(C#N)C(=O)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C14H17FN2O/c1-4-14(2,10-16)13(18)17(3)9-11-5-7-12(15)8-6-11/h5-8H,4,9H2,1-3H3
InChIKeyWVVYPWQSXJGHMX-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.72
Rot. Bonds4

About 2-cyano-N-[(4-fluorophenyl)methyl]-N,2-dimethylbutanamide

2-cyano-N-[(4-fluorophenyl)methyl]-N,2-dimethylbutanamide (PubChem CID 114291206) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-cyano-N-[(4-fluorophenyl)methyl]-N,2-dimethylbutanamide.

Molecular Properties

Compound Name2-cyano-N-[(4-fluorophenyl)methyl]-N,2-dimethylbutanamide
PubChem CID114291206
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name2-cyano-N-[(4-fluorophenyl)methyl]-N,2-dimethylbutanamide
SMILESCCC(C)(C#N)C(=O)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C14H17FN2O/c1-4-14(2,10-16)13(18)17(3)9-11-5-7-12(15)8-6-11/h5-8H,4,9H2,1-3H3
InChIKeyWVVYPWQSXJGHMX-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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CID 121440014
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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(4-fluorophenyl)methyl]-N,2-dimethylbutanamide?
The IUPAC name of 2-cyano-N-[(4-fluorophenyl)methyl]-N,2-dimethylbutanamide (CID 114291206) is 2-cyano-N-[(4-fluorophenyl)methyl]-N,2-dimethylbutanamide.
What is the SMILES notation for 2-cyano-N-[(4-fluorophenyl)methyl]-N,2-dimethylbutanamide?
The canonical SMILES for 2-cyano-N-[(4-fluorophenyl)methyl]-N,2-dimethylbutanamide is CCC(C)(C#N)C(=O)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 2-cyano-N-[(4-fluorophenyl)methyl]-N,2-dimethylbutanamide?
The InChIKey is WVVYPWQSXJGHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-4-14(2,10-16)13(18)17(3)9-11-5-7-12(15)8-6-11/h5-8H,4,9H2,1-3H3.
What are the key properties of 2-cyano-N-[(4-fluorophenyl)methyl]-N,2-dimethylbutanamide?
2-cyano-N-[(4-fluorophenyl)methyl]-N,2-dimethylbutanamide has a molecular weight of 248.30 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(4-fluorophenyl)methyl]-N,2-dimethylbutanamide is sourced from PubChem (CID 114291206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).