2,6-difluoro-4-[2-[4-[[4-[(E)-hept-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile

C29H41F2NO — CID 139901554

IUPAC2,6-difluoro-4-[2-[4-[[4-[(E)-hept-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile
SMILESCCC/C=C/CCC1CCC(OCC2CCC(CCc3cc(F)c(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C29H41F2NO/c1-2-3-4-5-6-7-22-14-16-26(17-15-22)33-21-24-11-8-23(9-12-24)10-13-25-18-28(30)27(20-32)29(31)19-25/h4-5,18-19,22-24,26H,2-3,6-17,21H2,1H3/b5-4+
InChIKeyJNOCSKLSZAKMOE-SNAWJCMRSA-N
MW457.65 g/mol
LogP8.29
Rot. Bonds11

About 2,6-difluoro-4-[2-[4-[[4-[(E)-hept-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile

2,6-difluoro-4-[2-[4-[[4-[(E)-hept-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile (PubChem CID 139901554) has the molecular formula C29H41F2NO and a molecular weight of 457.65 g/mol. Its IUPAC name is 2,6-difluoro-4-[2-[4-[[4-[(E)-hept-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-[2-[4-[[4-[(E)-hept-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile
PubChem CID139901554
Molecular FormulaC29H41F2NO
Molecular Weight457.65 g/mol
Exact Mass457.32
IUPAC Name2,6-difluoro-4-[2-[4-[[4-[(E)-hept-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile
SMILESCCC/C=C/CCC1CCC(OCC2CCC(CCc3cc(F)c(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C29H41F2NO/c1-2-3-4-5-6-7-22-14-16-26(17-15-22)33-21-24-11-8-23(9-12-24)10-13-25-18-28(30)27(20-32)29(31)19-25/h4-5,18-19,22-24,26H,2-3,6-17,21H2,1H3/b5-4+
InChIKeyJNOCSKLSZAKMOE-SNAWJCMRSA-N
XLogP8.29
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.65
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-[[4-(2-ethenoxyethyl)cyclohexyl]methoxy]cyclohexyl]ethyl]-2,6-difluorobenzonitrile
CID 139901522
4-[2-[4-[[4-[2-[(E)-but-2-enoxy]ethyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile
CID 139901684
2,6-difluoro-4-[2-[4-[[4-(3-prop-2-enoxypropyl)cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile
CID 139901622
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile
CID 67895957
4-[2-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile
CID 139901585
1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene
CID 67589901
2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]cyclohexyl]ethyl]benzonitrile
CID 139901549
5-[4-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54133590
2,6-difluoro-4-[2-[4-(2-prop-2-enoxyethyl)cyclohexyl]ethyl]benzonitrile
CID 139901548
1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]-2-(trifluoromethyl)benzene
CID 54550243
4-[2-[4-[2-(4-but-3-enylcyclohexyl)ethyl]-2-fluorophenyl]ethyl]-2,6-difluorobenzonitrile
CID 139901606
7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54389603

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[2-[4-[[4-[(E)-hept-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile?
The IUPAC name of 2,6-difluoro-4-[2-[4-[[4-[(E)-hept-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile (CID 139901554) is 2,6-difluoro-4-[2-[4-[[4-[(E)-hept-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-[2-[4-[[4-[(E)-hept-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile?
The canonical SMILES for 2,6-difluoro-4-[2-[4-[[4-[(E)-hept-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile is CCC/C=C/CCC1CCC(OCC2CCC(CCc3cc(F)c(C#N)c(F)c3)CC2)CC1.
What is the InChIKey of 2,6-difluoro-4-[2-[4-[[4-[(E)-hept-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile?
The InChIKey is JNOCSKLSZAKMOE-SNAWJCMRSA-N. The full InChI is InChI=1S/C29H41F2NO/c1-2-3-4-5-6-7-22-14-16-26(17-15-22)33-21-24-11-8-23(9-12-24)10-13-25-18-28(30)27(20-32)29(31)19-25/h4-5,18-19,22-24,26H,2-3,6-17,21H2,1H3/b5-4+.
What are the key properties of 2,6-difluoro-4-[2-[4-[[4-[(E)-hept-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile?
2,6-difluoro-4-[2-[4-[[4-[(E)-hept-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile has a molecular weight of 457.65 g/mol, XLogP of 8.29, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[2-[4-[[4-[(E)-hept-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile is sourced from PubChem (CID 139901554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).