2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile

C27H34F2N2 — CID 21181810

IUPAC2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
SMILESCCCN(CCc1ccccc1)C(C)CCC(C#N)(c1c(F)cccc1F)C1CCC1
InChIInChI=1S/C27H34F2N2/c1-3-18-31(19-16-22-9-5-4-6-10-22)21(2)15-17-27(20-30,23-11-7-12-23)26-24(28)13-8-14-25(26)29/h4-6,8-10,13-14,21,23H,3,7,11-12,15-19H2,1-2H3
InChIKeyFEWLMMSUXXGWKR-UHFFFAOYSA-N
MW424.58 g/mol
LogP6.65
Rot. Bonds11

About 2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile

2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile (PubChem CID 21181810) has the molecular formula C27H34F2N2 and a molecular weight of 424.58 g/mol. Its IUPAC name is 2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile.

Molecular Properties

Compound Name2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
PubChem CID21181810
Molecular FormulaC27H34F2N2
Molecular Weight424.58 g/mol
Exact Mass424.27
IUPAC Name2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
SMILESCCCN(CCc1ccccc1)C(C)CCC(C#N)(c1c(F)cccc1F)C1CCC1
InChIInChI=1S/C27H34F2N2/c1-3-18-31(19-16-22-9-5-4-6-10-22)21(2)15-17-27(20-30,23-11-7-12-23)26-24(28)13-8-14-25(26)29/h4-6,8-10,13-14,21,23H,3,7,11-12,15-19H2,1-2H3
InChIKeyFEWLMMSUXXGWKR-UHFFFAOYSA-N
XLogP6.65
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclopentyl-2-(2,6-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181813
2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
CID 21181718
2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile
CID 21181710
5-[benzyl(propan-2-yl)amino]-2-cyclopentyl-2-(2,6-difluorophenyl)hexanenitrile
CID 154428300
2-cyclopropyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]heptanenitrile
CID 154428308
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(2,6-difluorophenyl)pentanenitrile
CID 21181394
2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)hexanenitrile
CID 21181199
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(4-fluorophenyl)hexanenitrile
CID 21181099
2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181673
5-[benzyl(propan-2-yl)amino]-2-cyclopropyl-2-(2,6-difluorophenyl)heptanenitrile
CID 154428299
2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile
CID 21181836
2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181502

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile?
The IUPAC name of 2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile (CID 21181810) is 2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile.
What is the SMILES notation for 2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile?
The canonical SMILES for 2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile is CCCN(CCc1ccccc1)C(C)CCC(C#N)(c1c(F)cccc1F)C1CCC1.
What is the InChIKey of 2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile?
The InChIKey is FEWLMMSUXXGWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N2/c1-3-18-31(19-16-22-9-5-4-6-10-22)21(2)15-17-27(20-30,23-11-7-12-23)26-24(28)13-8-14-25(26)29/h4-6,8-10,13-14,21,23H,3,7,11-12,15-19H2,1-2H3.
What are the key properties of 2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile?
2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile has a molecular weight of 424.58 g/mol, XLogP of 6.65, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile is sourced from PubChem (CID 21181810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).