4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

C23H18F12N4 — CID 162220380

IUPAC4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCCN(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1.CN(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F6N2.C11H8F6N2/c1-2-20(7-11(13,14)15)9-4-3-8(6-19)10(5-9)12(16,17)18;1-19(6-10(12,13)14)8-3-2-7(5-18)9(4-8)11(15,16)17/h3-5H,2,7H2,1H3;2-4H,6H2,1H3
InChIKeyZUAPESCCSHZRLJ-UHFFFAOYSA-N
MW578.40 g/mol
LogP7.54
Rot. Bonds5

About 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 162220380) has the molecular formula C23H18F12N4 and a molecular weight of 578.40 g/mol. Its IUPAC name is 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID162220380
Molecular FormulaC23H18F12N4
Molecular Weight578.40 g/mol
Exact Mass578.13
IUPAC Name4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCCN(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1.CN(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F6N2.C11H8F6N2/c1-2-20(7-11(13,14)15)9-4-3-8(6-19)10(5-9)12(16,17)18;1-19(6-10(12,13)14)8-3-2-7(5-18)9(4-8)11(15,16)17/h3-5H,2,7H2,1H3;2-4H,6H2,1H3
InChIKeyZUAPESCCSHZRLJ-UHFFFAOYSA-N
XLogP7.54
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.40
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile
CID 43271422
4-[3-(dimethylamino)propyl-ethylamino]-2-(trifluoromethyl)benzonitrile
CID 102993184
2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 81281823
4-[3-methylbut-2-enyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87471181
4-[cyclopropylmethyl(ethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 63954569
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-diethylacetamide
CID 60581890
4-(dibutylamino)-2-(trifluoromethyl)benzonitrile
CID 11392366
4-[methyl(2-methylsulfanylethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 112698451
2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]furan-3-carbonitrile
CID 12001689
4-[[5-(dimethylamino)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 89169407
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 43375326

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 162220380) is 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is CCN(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1.CN(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ZUAPESCCSHZRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6N2.C11H8F6N2/c1-2-20(7-11(13,14)15)9-4-3-8(6-19)10(5-9)12(16,17)18;1-19(6-10(12,13)14)8-3-2-7(5-18)9(4-8)11(15,16)17/h3-5H,2,7H2,1H3;2-4H,6H2,1H3.
What are the key properties of 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 578.40 g/mol, XLogP of 7.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 162220380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).