4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide

C14H16F3N3O — CID 65484163

IUPAC4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F3N3O/c1-20(2)13(21)4-3-7-19-11-6-5-10(9-18)12(8-11)14(15,16)17/h5-6,8,19H,3-4,7H2,1-2H3
InChIKeyIRCNZWCTIVEAHW-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.86
Rot. Bonds5

About 4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide

4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide (PubChem CID 65484163) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
PubChem CID65484163
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F3N3O/c1-20(2)13(21)4-3-7-19-11-6-5-10(9-18)12(8-11)14(15,16)17/h5-6,8,19H,3-4,7H2,1-2H3
InChIKeyIRCNZWCTIVEAHW-UHFFFAOYSA-N
XLogP2.86
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
4-(4-cyanoanilino)-N,N-dimethylbutanamide
CID 54983863
4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-[2-[ethyl(methyl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62641514
4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 115637530
4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62641516
1-[4-[4-cyano-3-(trifluoromethyl)anilino]butyl]-3-(4-fluorophenyl)urea
CID 18753317
4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 133381984
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 43375326
4-(3-cyclopentylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 106011514

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide?
The IUPAC name of 4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide (CID 65484163) is 4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide is CN(C)C(=O)CCCNc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide?
The InChIKey is IRCNZWCTIVEAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-20(2)13(21)4-3-7-19-11-6-5-10(9-18)12(8-11)14(15,16)17/h5-6,8,19H,3-4,7H2,1-2H3.
What are the key properties of 4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide?
4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide has a molecular weight of 299.30 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide is sourced from PubChem (CID 65484163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).