2-(2-fluoropropan-2-yl)-4-[2,2,2-trifluoroethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzonitrile

C20H17F7N2O — CID 143366959

IUPAC2-(2-fluoropropan-2-yl)-4-[2,2,2-trifluoroethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzonitrile
SMILESCC(C)(F)c1cc(N(Cc2ccc(OC(F)(F)F)cc2)CC(F)(F)F)ccc1C#N
InChIInChI=1S/C20H17F7N2O/c1-18(2,21)17-9-15(6-5-14(17)10-28)29(12-19(22,23)24)11-13-3-7-16(8-4-13)30-20(25,26)27/h3-9H,11-12H2,1-2H3
InChIKeyJSEBQEOTBFJEGT-UHFFFAOYSA-N
MW434.36 g/mol
LogP6.23
Rot. Bonds6

About 2-(2-fluoropropan-2-yl)-4-[2,2,2-trifluoroethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzonitrile

2-(2-fluoropropan-2-yl)-4-[2,2,2-trifluoroethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzonitrile (PubChem CID 143366959) has the molecular formula C20H17F7N2O and a molecular weight of 434.36 g/mol. Its IUPAC name is 2-(2-fluoropropan-2-yl)-4-[2,2,2-trifluoroethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-(2-fluoropropan-2-yl)-4-[2,2,2-trifluoroethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzonitrile
PubChem CID143366959
Molecular FormulaC20H17F7N2O
Molecular Weight434.36 g/mol
Exact Mass434.12
IUPAC Name2-(2-fluoropropan-2-yl)-4-[2,2,2-trifluoroethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzonitrile
SMILESCC(C)(F)c1cc(N(Cc2ccc(OC(F)(F)F)cc2)CC(F)(F)F)ccc1C#N
InChIInChI=1S/C20H17F7N2O/c1-18(2,21)17-9-15(6-5-14(17)10-28)29(12-19(22,23)24)11-13-3-7-16(8-4-13)30-20(25,26)27/h3-9H,11-12H2,1-2H3
InChIKeyJSEBQEOTBFJEGT-UHFFFAOYSA-N
XLogP6.23
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.36
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-fluoropropan-2-yl)-4-[2,2,2-trifluoroethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

((4-((2-(4-Cyclohexylphenoxy)ethyl)ethylamino)-2-methylphenyl)methylene)malononitrile
CID 104687
(3,4-Dimethyl-phenyl)-(4-methoxy-benzyl)-amine
CID 775241
1-[3-(7-Methoxy-3,4-dihydro-naphthalen-1-yl)-propyl]-4-(3-trifluoromethyl-phenyl)-piperazine
CID 10025711
(Z)-3-[4-(dimethylamino)phenyl]-2-(2-methoxyphenyl)prop-2-enenitrile
CID 57342716
4-Methoxy-alpha-((4-methylphenyl)amino)benzeneacetonitrile
CID 3738018
1-[3-(6-Methoxy-3,4-dihydro-naphthalen-1-yl)-propyl]-4-(3-trifluoromethyl-phenyl)-piperazine
CID 14978226
4-[2-(4-Cyanophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44524667
4-[2-[4-(3-Oxobutyl)phenoxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44529168
N'-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-N'-(4-methylphenyl)ethane-1,2-diamine
CID 155531121
N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(4-methylphenyl)ethane-1,2-diamine
CID 155553437
3-(4-(Dimethylamino)phenyl)-2-(4-methoxyphenyl)acrylonitrile
CID 6089169
US9809583, Example 11
CID 126600191

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoropropan-2-yl)-4-[2,2,2-trifluoroethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzonitrile?
The IUPAC name of 2-(2-fluoropropan-2-yl)-4-[2,2,2-trifluoroethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzonitrile (CID 143366959) is 2-(2-fluoropropan-2-yl)-4-[2,2,2-trifluoroethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzonitrile.
What is the SMILES notation for 2-(2-fluoropropan-2-yl)-4-[2,2,2-trifluoroethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzonitrile?
The canonical SMILES for 2-(2-fluoropropan-2-yl)-4-[2,2,2-trifluoroethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzonitrile is CC(C)(F)c1cc(N(Cc2ccc(OC(F)(F)F)cc2)CC(F)(F)F)ccc1C#N.
What is the InChIKey of 2-(2-fluoropropan-2-yl)-4-[2,2,2-trifluoroethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzonitrile?
The InChIKey is JSEBQEOTBFJEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F7N2O/c1-18(2,21)17-9-15(6-5-14(17)10-28)29(12-19(22,23)24)11-13-3-7-16(8-4-13)30-20(25,26)27/h3-9H,11-12H2,1-2H3.
What are the key properties of 2-(2-fluoropropan-2-yl)-4-[2,2,2-trifluoroethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzonitrile?
2-(2-fluoropropan-2-yl)-4-[2,2,2-trifluoroethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzonitrile has a molecular weight of 434.36 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoropropan-2-yl)-4-[2,2,2-trifluoroethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzonitrile is sourced from PubChem (CID 143366959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).