2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile

C29H39FN2 — CID 21181718

IUPAC2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
SMILESCCCN(CCc1ccccc1)C(C)CCC(C#N)(c1ccccc1F)C1CCCCC1
InChIInChI=1S/C29H39FN2/c1-3-21-32(22-19-25-12-6-4-7-13-25)24(2)18-20-29(23-31,26-14-8-5-9-15-26)27-16-10-11-17-28(27)30/h4,6-7,10-13,16-17,24,26H,3,5,8-9,14-15,18-22H2,1-2H3
InChIKeyMSEODALPGAYRDJ-UHFFFAOYSA-N
MW434.64 g/mol
LogP7.29
Rot. Bonds11

About 2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile

2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile (PubChem CID 21181718) has the molecular formula C29H39FN2 and a molecular weight of 434.64 g/mol. Its IUPAC name is 2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile.

Molecular Properties

Compound Name2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
PubChem CID21181718
Molecular FormulaC29H39FN2
Molecular Weight434.64 g/mol
Exact Mass434.31
IUPAC Name2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
SMILESCCCN(CCc1ccccc1)C(C)CCC(C#N)(c1ccccc1F)C1CCCCC1
InChIInChI=1S/C29H39FN2/c1-3-21-32(22-19-25-12-6-4-7-13-25)24(2)18-20-29(23-31,26-14-8-5-9-15-26)27-16-10-11-17-28(27)30/h4,6-7,10-13,16-17,24,26H,3,5,8-9,14-15,18-22H2,1-2H3
InChIKeyMSEODALPGAYRDJ-UHFFFAOYSA-N
XLogP7.29
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.64
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
CID 21181810
2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile
CID 21181710
2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]pentanenitrile
CID 21181905
2-cyclopentyl-2-(2,6-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181813
2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181502
2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)hexanenitrile
CID 21181199
2-cyclopropyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]pentanenitrile
CID 21181931
2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181673
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile
CID 21181099
2-cyclopropyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]pentanenitrile
CID 21181308
2-cyclobutyl-5-[2-phenylethyl(propan-2-yl)amino]-2-[2-(trifluoromethyl)phenyl]pentanenitrile
CID 154428274
2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile
CID 21181150

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile?
The IUPAC name of 2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile (CID 21181718) is 2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile.
What is the SMILES notation for 2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile?
The canonical SMILES for 2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile is CCCN(CCc1ccccc1)C(C)CCC(C#N)(c1ccccc1F)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile?
The InChIKey is MSEODALPGAYRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN2/c1-3-21-32(22-19-25-12-6-4-7-13-25)24(2)18-20-29(23-31,26-14-8-5-9-15-26)27-16-10-11-17-28(27)30/h4,6-7,10-13,16-17,24,26H,3,5,8-9,14-15,18-22H2,1-2H3.
What are the key properties of 2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile?
2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile has a molecular weight of 434.64 g/mol, XLogP of 7.29, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile is sourced from PubChem (CID 21181718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).