3-[4-cyano-3-(trifluoromethyl)anilino]-2,2-dimethylpropanamide

C13H14F3N3O — CID 56784873

IUPAC3-[4-cyano-3-(trifluoromethyl)anilino]-2,2-dimethylpropanamide
SMILESCC(C)(CNc1ccc(C#N)c(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C13H14F3N3O/c1-12(2,11(18)20)7-19-9-4-3-8(6-17)10(5-9)13(14,15)16/h3-5,19H,7H2,1-2H3,(H2,18,20)
InChIKeyNJKQKNOBCOZFIQ-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.50
Rot. Bonds4

About 3-[4-cyano-3-(trifluoromethyl)anilino]-2,2-dimethylpropanamide

3-[4-cyano-3-(trifluoromethyl)anilino]-2,2-dimethylpropanamide (PubChem CID 56784873) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 3-[4-cyano-3-(trifluoromethyl)anilino]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[4-cyano-3-(trifluoromethyl)anilino]-2,2-dimethylpropanamide
PubChem CID56784873
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name3-[4-cyano-3-(trifluoromethyl)anilino]-2,2-dimethylpropanamide
SMILESCC(C)(CNc1ccc(C#N)c(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C13H14F3N3O/c1-12(2,11(18)20)7-19-9-4-3-8(6-17)10(5-9)13(14,15)16/h3-5,19H,7H2,1-2H3,(H2,18,20)
InChIKeyNJKQKNOBCOZFIQ-UHFFFAOYSA-N
XLogP2.50
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-cyano-3-(trifluoromethyl)anilino]-2,2-dimethylpropanamide?
The IUPAC name of 3-[4-cyano-3-(trifluoromethyl)anilino]-2,2-dimethylpropanamide (CID 56784873) is 3-[4-cyano-3-(trifluoromethyl)anilino]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[4-cyano-3-(trifluoromethyl)anilino]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[4-cyano-3-(trifluoromethyl)anilino]-2,2-dimethylpropanamide is CC(C)(CNc1ccc(C#N)c(C(F)(F)F)c1)C(N)=O.
What is the InChIKey of 3-[4-cyano-3-(trifluoromethyl)anilino]-2,2-dimethylpropanamide?
The InChIKey is NJKQKNOBCOZFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-12(2,11(18)20)7-19-9-4-3-8(6-17)10(5-9)13(14,15)16/h3-5,19H,7H2,1-2H3,(H2,18,20).
What are the key properties of 3-[4-cyano-3-(trifluoromethyl)anilino]-2,2-dimethylpropanamide?
3-[4-cyano-3-(trifluoromethyl)anilino]-2,2-dimethylpropanamide has a molecular weight of 285.27 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyano-3-(trifluoromethyl)anilino]-2,2-dimethylpropanamide is sourced from PubChem (CID 56784873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).