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

C15H15F6N3O — CID 45272032

IUPAC2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
SMILESCC(C(=O)N(C)C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C15H15F6N3O/c1-9(13(25)23(2)3)24(8-14(16,17)18)11-5-4-10(7-22)12(6-11)15(19,20)21/h4-6,9H,8H2,1-3H3
InChIKeyBEFAEFLFXOZVJY-UHFFFAOYSA-N
MW367.29 g/mol
LogP3.42
Rot. Bonds4

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

2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide (PubChem CID 45272032) has the molecular formula C15H15F6N3O and a molecular weight of 367.29 g/mol. Its IUPAC name is 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
PubChem CID45272032
Molecular FormulaC15H15F6N3O
Molecular Weight367.29 g/mol
Exact Mass367.11
IUPAC Name2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
SMILESCC(C(=O)N(C)C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C15H15F6N3O/c1-9(13(25)23(2)3)24(8-14(16,17)18)11-5-4-10(7-22)12(6-11)15(19,20)21/h4-6,9H,8H2,1-3H3
InChIKeyBEFAEFLFXOZVJY-UHFFFAOYSA-N
XLogP3.42
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4,4-Trimethyl-5-oxo-2-thioxo-1-imidazolidinyl)-2-(trifluoromethyl)benzonitrile
CID 132581
Gsk232420A
CID 11472813
N~2~-[4-Cyano-3-(Trifluoromethyl)phenyl]-N,N-Dimethyl-N~2~-(2,2,2-Trifluoroethyl)-L-Alaninamide
CID 11326074
4'-Cyano-3'-(trifluoromethyl)acetanilide
CID 2736741
1,5,5-Trimethyl-3-[3-(trifluoromethyl)-4-cyanophenyl]imidazolidine-2,4-dione
CID 11722965
2-(Trifluoromethyl)-4-[2,5-dioxo-3-(2-fluoroethyl)-4,4-dimethyl-1-imidazolidinyl]benzonitrile
CID 44265864
N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
CID 11149469
4-[3-((E)-3-Iodo-allyl)-4,4-dimethyl-2,5-dioxo-imidazolidin-1-yl]-2-trifluoromethyl-benzonitrile
CID 10367115
4-[3-(4-Fluoro-butyl)-4,4-dimethyl-2,5-dioxo-imidazolidin-1-yl]-2-trifluoromethyl-benzonitrile
CID 44265850
4-[3-(3-Fluoro-propyl)-4,4-dimethyl-2,5-dioxo-imidazolidin-1-yl]-2-trifluoromethyl-benzonitrile
CID 44265872
4-[4-Methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 46889872
4-Acetyl-3-methyl-1-[3-(trifluoromethyl)phenyl]piperazin-2-one
CID 24715844

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide?
The IUPAC name of 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide (CID 45272032) is 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide.
What is the SMILES notation for 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide?
The canonical SMILES for 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide is CC(C(=O)N(C)C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide?
The InChIKey is BEFAEFLFXOZVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6N3O/c1-9(13(25)23(2)3)24(8-14(16,17)18)11-5-4-10(7-22)12(6-11)15(19,20)21/h4-6,9H,8H2,1-3H3.
What are the key properties of 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide?
2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide has a molecular weight of 367.29 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide is sourced from PubChem (CID 45272032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).