N-(2-cyano-4-fluorophenyl)-3,3-dimethylbutanamide

C13H15FN2O — CID 79953681

IUPACN-(2-cyano-4-fluorophenyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C13H15FN2O/c1-13(2,3)7-12(17)16-11-5-4-10(14)6-9(11)8-15/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyJIYPWHIHXTZKGW-UHFFFAOYSA-N
MW234.27 g/mol
LogP3.07
Rot. Bonds2

About N-(2-cyano-4-fluorophenyl)-3,3-dimethylbutanamide

N-(2-cyano-4-fluorophenyl)-3,3-dimethylbutanamide (PubChem CID 79953681) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is N-(2-cyano-4-fluorophenyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-(2-cyano-4-fluorophenyl)-3,3-dimethylbutanamide
PubChem CID79953681
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC NameN-(2-cyano-4-fluorophenyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C13H15FN2O/c1-13(2,3)7-12(17)16-11-5-4-10(14)6-9(11)8-15/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyJIYPWHIHXTZKGW-UHFFFAOYSA-N
XLogP3.07
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-cyano-4-fluorophenyl)propanamide
CID 79952819
4-amino-N-(2-cyano-4-fluorophenyl)-4-methylpentanamide
CID 82015813
N-(2-cyano-4-fluorophenyl)-5-hydroxypentanamide
CID 82684893
N-(2-cyano-4-fluorophenyl)-3-sulfanylpropanamide
CID 107033592
N-(2-cyano-4-fluorophenyl)-2-(ethylamino)-2-methylpropanamide
CID 82016198
N-(2-cyano-4-fluorophenyl)-2-(2-methylphenyl)acetamide
CID 79955008
3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 82015353
N-(2-cyano-4-fluorophenyl)-3-propoxypropanamide
CID 82015415
ethyl 4-(2-cyano-4-fluoroanilino)-4-oxobutanoate
CID 79952676
N-(2-cyano-4-fluorophenyl)-4-ethoxybutanamide
CID 79954693
1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115577068
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide
CID 78839111

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-fluorophenyl)-3,3-dimethylbutanamide?
The IUPAC name of N-(2-cyano-4-fluorophenyl)-3,3-dimethylbutanamide (CID 79953681) is N-(2-cyano-4-fluorophenyl)-3,3-dimethylbutanamide.
What is the SMILES notation for N-(2-cyano-4-fluorophenyl)-3,3-dimethylbutanamide?
The canonical SMILES for N-(2-cyano-4-fluorophenyl)-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc(F)cc1C#N.
What is the InChIKey of N-(2-cyano-4-fluorophenyl)-3,3-dimethylbutanamide?
The InChIKey is JIYPWHIHXTZKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-13(2,3)7-12(17)16-11-5-4-10(14)6-9(11)8-15/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of N-(2-cyano-4-fluorophenyl)-3,3-dimethylbutanamide?
N-(2-cyano-4-fluorophenyl)-3,3-dimethylbutanamide has a molecular weight of 234.27 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-fluorophenyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 79953681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).