2-cyano-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpropanamide

C13H15FN2O — CID 115175082

IUPAC2-cyano-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpropanamide
SMILESCc1cc(CNC(=O)C(C)(C)C#N)ccc1F
InChIInChI=1S/C13H15FN2O/c1-9-6-10(4-5-11(9)14)7-16-12(17)13(2,3)8-15/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyRRYDJYKFXDZUCE-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.30
Rot. Bonds3

About 2-cyano-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpropanamide

2-cyano-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpropanamide (PubChem CID 115175082) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-cyano-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-cyano-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpropanamide
PubChem CID115175082
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name2-cyano-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpropanamide
SMILESCc1cc(CNC(=O)C(C)(C)C#N)ccc1F
InChIInChI=1S/C13H15FN2O/c1-9-6-10(4-5-11(9)14)7-16-12(17)13(2,3)8-15/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyRRYDJYKFXDZUCE-UHFFFAOYSA-N
XLogP2.30
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-N-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylpropanamide
CID 115154630
2-cyano-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylpropanamide
CID 115175104
2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide
CID 61059964
2-cyano-N-[(3-ethyl-4-methoxyphenyl)methyl]-2-methylpropanamide
CID 115175101
1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 115192598
6-cyano-N-[(4-fluoro-3-methylphenyl)methyl]pyridine-2-carboxamide
CID 115116506
N-[(4-fluoro-3-methylphenyl)methyl]-3-hydroxy-3-phenylbutanamide
CID 110024507
2-cyano-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylpropanamide
CID 65244056
1-[1-(4-cyanophenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 86994750
(3S)-3-cyclopropyl-N-[(4-fluoro-3-methylphenyl)methyl]-3-hydroxybutanamide
CID 97068171
2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]butanoic acid
CID 115185958
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate
CID 110779721

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpropanamide?
The IUPAC name of 2-cyano-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpropanamide (CID 115175082) is 2-cyano-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpropanamide.
What is the SMILES notation for 2-cyano-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpropanamide?
The canonical SMILES for 2-cyano-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpropanamide is Cc1cc(CNC(=O)C(C)(C)C#N)ccc1F.
What is the InChIKey of 2-cyano-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpropanamide?
The InChIKey is RRYDJYKFXDZUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-9-6-10(4-5-11(9)14)7-16-12(17)13(2,3)8-15/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-cyano-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpropanamide?
2-cyano-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpropanamide has a molecular weight of 234.27 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpropanamide is sourced from PubChem (CID 115175082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).