2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile

C22H29F2N — CID 20708995

IUPAC2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile
SMILESCC1CCC(CCC2CCC(c3cc(F)c(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C22H29F2N/c1-15-2-4-16(5-3-15)6-7-17-8-10-18(11-9-17)19-12-21(23)20(14-25)22(24)13-19/h12-13,15-18H,2-11H2,1H3
InChIKeyZAQLLGSWVFFVBV-UHFFFAOYSA-N
MW345.48 g/mol
LogP6.72
Rot. Bonds4

About 2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile

2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile (PubChem CID 20708995) has the molecular formula C22H29F2N and a molecular weight of 345.48 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile
PubChem CID20708995
Molecular FormulaC22H29F2N
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile
SMILESCC1CCC(CCC2CCC(c3cc(F)c(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C22H29F2N/c1-15-2-4-16(5-3-15)6-7-17-8-10-18(11-9-17)19-12-21(23)20(14-25)22(24)13-19/h12-13,15-18H,2-11H2,1H3
InChIKeyZAQLLGSWVFFVBV-UHFFFAOYSA-N
XLogP6.72
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.48
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile
CID 139725215
2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 54532479
2,6-difluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
CID 58698419
2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837260
4-[[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-hydroperoxymethyl]-2,6-difluorobenzonitrile
CID 121324117
4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2,6-difluorobenzonitrile
CID 22382978
2,6-dimethyl-4-(4-methylcyclohexyl)benzonitrile
CID 22942556
2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile
CID 102416028
2,6-difluoro-4-[4-[(E)-2-(4-prop-2-enylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67741326
4-(3-butylcyclohexyl)-2,6-difluorobenzonitrile
CID 173360724
5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene
CID 161202701
2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]benzonitrile
CID 139629319

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile?
The IUPAC name of 2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile (CID 20708995) is 2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile?
The canonical SMILES for 2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile is CC1CCC(CCC2CCC(c3cc(F)c(C#N)c(F)c3)CC2)CC1.
What is the InChIKey of 2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile?
The InChIKey is ZAQLLGSWVFFVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N/c1-15-2-4-16(5-3-15)6-7-17-8-10-18(11-9-17)19-12-21(23)20(14-25)22(24)13-19/h12-13,15-18H,2-11H2,1H3.
What are the key properties of 2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile?
2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile has a molecular weight of 345.48 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 20708995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).