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

C12H10F6N4 — CID 143366948

IUPAC2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethanimidamide
SMILES[H]/N=C(\N)CN(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F6N4/c13-11(14,15)6-22(5-10(20)21)8-2-1-7(4-19)9(3-8)12(16,17)18/h1-3H,5-6H2,(H3,20,21)
InChIKeyYQJQNRFRKAJNCK-UHFFFAOYSA-N
MW324.23 g/mol
LogP2.88
Rot. Bonds4

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

2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethanimidamide (PubChem CID 143366948) has the molecular formula C12H10F6N4 and a molecular weight of 324.23 g/mol. Its IUPAC name is 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethanimidamide.

Molecular Properties

Compound Name2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethanimidamide
PubChem CID143366948
Molecular FormulaC12H10F6N4
Molecular Weight324.23 g/mol
Exact Mass324.08
IUPAC Name2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethanimidamide
SMILES[H]/N=C(\N)CN(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F6N4/c13-11(14,15)6-22(5-10(20)21)8-2-1-7(4-19)9(3-8)12(16,17)18/h1-3H,5-6H2,(H3,20,21)
InChIKeyYQJQNRFRKAJNCK-UHFFFAOYSA-N
XLogP2.88
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]furan-3-carbonitrile
CID 12001689
4-[3-methylbut-2-enyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87471181
4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 162220380
4-[2H-tetrazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 86632252
4-[[5-(hydroxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 86632191
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[2-methoxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 160873758
methyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate
CID 11772599
1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea
CID 88904021
4-[[5-(dimethylamino)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 89169407
4-[(2,3-difluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 12001412
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide
CID 11268213

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethanimidamide?
The IUPAC name of 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethanimidamide (CID 143366948) is 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethanimidamide.
What is the SMILES notation for 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethanimidamide?
The canonical SMILES for 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethanimidamide is [H]/N=C(\N)CN(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]ethanimidamide?
The InChIKey is YQJQNRFRKAJNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6N4/c13-11(14,15)6-22(5-10(20)21)8-2-1-7(4-19)9(3-8)12(16,17)18/h1-3H,5-6H2,(H3,20,21).
What are the key properties of 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethanimidamide?
2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethanimidamide has a molecular weight of 324.23 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 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]ethanimidamide is sourced from PubChem (CID 143366948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).