4-(2-cyano-4-fluoroanilino)-N-methylbutanamide

C12H14FN3O — CID 82015205

IUPAC4-(2-cyano-4-fluoroanilino)-N-methylbutanamide
SMILESCNC(=O)CCCNc1ccc(F)cc1C#N
InChIInChI=1S/C12H14FN3O/c1-15-12(17)3-2-6-16-11-5-4-10(13)7-9(11)8-14/h4-5,7,16H,2-3,6H2,1H3,(H,15,17)
InChIKeyNXLDHWHGYRGUMK-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.64
Rot. Bonds5

About 4-(2-cyano-4-fluoroanilino)-N-methylbutanamide

4-(2-cyano-4-fluoroanilino)-N-methylbutanamide (PubChem CID 82015205) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 4-(2-cyano-4-fluoroanilino)-N-methylbutanamide.

Molecular Properties

Compound Name4-(2-cyano-4-fluoroanilino)-N-methylbutanamide
PubChem CID82015205
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name4-(2-cyano-4-fluoroanilino)-N-methylbutanamide
SMILESCNC(=O)CCCNc1ccc(F)cc1C#N
InChIInChI=1S/C12H14FN3O/c1-15-12(17)3-2-6-16-11-5-4-10(13)7-9(11)8-14/h4-5,7,16H,2-3,6H2,1H3,(H,15,17)
InChIKeyNXLDHWHGYRGUMK-UHFFFAOYSA-N
XLogP1.64
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-cyano-4-fluoroanilino)butanamide
CID 55248881
methyl 4-(2-cyano-4-fluoroanilino)butanoate
CID 82015683
7-(2-cyano-4-fluoroanilino)heptanoic acid
CID 63663443
6-(2-cyano-4-fluoroanilino)hexanoic acid
CID 63663440
5-fluoro-2-(4-hydroxypentylamino)benzonitrile
CID 107269158
4-(3,4-dicyanoanilino)-N-methylbutanamide
CID 114001752
5-fluoro-2-(3-methoxypropylamino)benzonitrile
CID 63674796
2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile
CID 63673438
5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile
CID 115657623
N-(2-cyano-4-fluorophenyl)-5-hydroxypentanamide
CID 82684893
N-(2-cyano-4-fluorophenyl)propanamide
CID 79952819
N-[2-(2-cyano-4-fluoroanilino)ethyl]methanesulfonamide
CID 63674799

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-4-fluoroanilino)-N-methylbutanamide?
The IUPAC name of 4-(2-cyano-4-fluoroanilino)-N-methylbutanamide (CID 82015205) is 4-(2-cyano-4-fluoroanilino)-N-methylbutanamide.
What is the SMILES notation for 4-(2-cyano-4-fluoroanilino)-N-methylbutanamide?
The canonical SMILES for 4-(2-cyano-4-fluoroanilino)-N-methylbutanamide is CNC(=O)CCCNc1ccc(F)cc1C#N.
What is the InChIKey of 4-(2-cyano-4-fluoroanilino)-N-methylbutanamide?
The InChIKey is NXLDHWHGYRGUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-15-12(17)3-2-6-16-11-5-4-10(13)7-9(11)8-14/h4-5,7,16H,2-3,6H2,1H3,(H,15,17).
What are the key properties of 4-(2-cyano-4-fluoroanilino)-N-methylbutanamide?
4-(2-cyano-4-fluoroanilino)-N-methylbutanamide has a molecular weight of 235.26 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-4-fluoroanilino)-N-methylbutanamide is sourced from PubChem (CID 82015205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).