2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile

C30H39F3N2 — CID 21181710

IUPAC2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile
SMILESCCCN(CCc1ccccc1)C(C)CCC(C#N)(c1ccc(C(F)(F)F)cc1)C1CCCCC1
InChIInChI=1S/C30H39F3N2/c1-3-21-35(22-19-25-10-6-4-7-11-25)24(2)18-20-29(23-34,26-12-8-5-9-13-26)27-14-16-28(17-15-27)30(31,32)33/h4,6-7,10-11,14-17,24,26H,3,5,8-9,12-13,18-22H2,1-2H3
InChIKeyJDCQKYBONFJQEC-UHFFFAOYSA-N
MW484.65 g/mol
LogP8.17
Rot. Bonds11

About 2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile

2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile (PubChem CID 21181710) has the molecular formula C30H39F3N2 and a molecular weight of 484.65 g/mol. Its IUPAC name is 2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile.

Molecular Properties

Compound Name2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile
PubChem CID21181710
Molecular FormulaC30H39F3N2
Molecular Weight484.65 g/mol
Exact Mass484.31
IUPAC Name2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile
SMILESCCCN(CCc1ccccc1)C(C)CCC(C#N)(c1ccc(C(F)(F)F)cc1)C1CCCCC1
InChIInChI=1S/C30H39F3N2/c1-3-21-35(22-19-25-10-6-4-7-11-25)24(2)18-20-29(23-34,26-12-8-5-9-13-26)27-14-16-28(17-15-27)30(31,32)33/h4,6-7,10-11,14-17,24,26H,3,5,8-9,12-13,18-22H2,1-2H3
InChIKeyJDCQKYBONFJQEC-UHFFFAOYSA-N
XLogP8.17
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.65
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
CID 21181718
2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)hexanenitrile
CID 21181199
2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181673
2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
CID 21181810
2-cyclobutyl-5-[2-phenylethyl(propan-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]pentanenitrile
CID 154428253
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile
CID 21181099
2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile
CID 21181150
2-cyclopentyl-2-(2,6-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181813
2-cyclohexyl-2-(4-fluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]pentanenitrile
CID 154428250
2-cyclopentyl-2-(3,4-dichlorophenyl)-5-[2-phenylethyl(propyl)amino]heptanenitrile
CID 21181571
2-cyclopropyl-2-(3,4-dichlorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181146
2-cyclopentyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181788

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile?
The IUPAC name of 2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile (CID 21181710) is 2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile.
What is the SMILES notation for 2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile?
The canonical SMILES for 2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile is CCCN(CCc1ccccc1)C(C)CCC(C#N)(c1ccc(C(F)(F)F)cc1)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile?
The InChIKey is JDCQKYBONFJQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N2/c1-3-21-35(22-19-25-10-6-4-7-11-25)24(2)18-20-29(23-34,26-12-8-5-9-13-26)27-14-16-28(17-15-27)30(31,32)33/h4,6-7,10-11,14-17,24,26H,3,5,8-9,12-13,18-22H2,1-2H3.
What are the key properties of 2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile?
2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile has a molecular weight of 484.65 g/mol, XLogP of 8.17, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile is sourced from PubChem (CID 21181710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).