4-[2-[4-[[4-(2-ethenoxyethyl)cyclohexyl]methoxy]cyclohexyl]ethyl]-2,6-difluorobenzonitrile

C26H35F2NO2 — CID 139901522

IUPAC4-[2-[4-[[4-(2-ethenoxyethyl)cyclohexyl]methoxy]cyclohexyl]ethyl]-2,6-difluorobenzonitrile
SMILESC=COCCC1CCC(COC2CCC(CCc3cc(F)c(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C26H35F2NO2/c1-2-30-14-13-20-3-6-21(7-4-20)18-31-23-11-9-19(10-12-23)5-8-22-15-25(27)24(17-29)26(28)16-22/h2,15-16,19-21,23H,1,3-14,18H2
InChIKeyYAICDDNHICUOAD-UHFFFAOYSA-N
MW431.57 g/mol
LogP6.70
Rot. Bonds10

About 4-[2-[4-[[4-(2-ethenoxyethyl)cyclohexyl]methoxy]cyclohexyl]ethyl]-2,6-difluorobenzonitrile

4-[2-[4-[[4-(2-ethenoxyethyl)cyclohexyl]methoxy]cyclohexyl]ethyl]-2,6-difluorobenzonitrile (PubChem CID 139901522) has the molecular formula C26H35F2NO2 and a molecular weight of 431.57 g/mol. Its IUPAC name is 4-[2-[4-[[4-(2-ethenoxyethyl)cyclohexyl]methoxy]cyclohexyl]ethyl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[4-[[4-(2-ethenoxyethyl)cyclohexyl]methoxy]cyclohexyl]ethyl]-2,6-difluorobenzonitrile
PubChem CID139901522
Molecular FormulaC26H35F2NO2
Molecular Weight431.57 g/mol
Exact Mass431.26
IUPAC Name4-[2-[4-[[4-(2-ethenoxyethyl)cyclohexyl]methoxy]cyclohexyl]ethyl]-2,6-difluorobenzonitrile
SMILESC=COCCC1CCC(COC2CCC(CCc3cc(F)c(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C26H35F2NO2/c1-2-30-14-13-20-3-6-21(7-4-20)18-31-23-11-9-19(10-12-23)5-8-22-15-25(27)24(17-29)26(28)16-22/h2,15-16,19-21,23H,1,3-14,18H2
InChIKeyYAICDDNHICUOAD-UHFFFAOYSA-N
XLogP6.70
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-4-[2-[4-[[4-(3-prop-2-enoxypropyl)cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile
CID 139901622
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-[(E)-hept-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile
CID 139901554
2,6-difluoro-4-[2-[4-(2-prop-2-enoxyethyl)cyclohexyl]ethyl]benzonitrile
CID 139901548
2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]cyclohexyl]ethyl]benzonitrile
CID 139901549
4-[2-[4-[2-(4-but-3-enylcyclohexyl)ethyl]-2-fluorophenyl]ethyl]-2,6-difluorobenzonitrile
CID 139901606
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
4-[4-[2-(4-but-3-enoxy-2,6-difluorophenyl)ethyl]cyclohexyl]-2,6-difluorobenzonitrile
CID 139901614
(4-cyano-3,5-difluorophenyl) 4-[(4-hexoxycyclohexyl)methoxy]cyclohexane-1-carboxylate
CID 20638183
4-[difluoro-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]methoxy]-2,6-difluorobenzonitrile
CID 70176548
2-fluoro-4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]benzonitrile
CID 67859399

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[4-(2-ethenoxyethyl)cyclohexyl]methoxy]cyclohexyl]ethyl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[2-[4-[[4-(2-ethenoxyethyl)cyclohexyl]methoxy]cyclohexyl]ethyl]-2,6-difluorobenzonitrile (CID 139901522) is 4-[2-[4-[[4-(2-ethenoxyethyl)cyclohexyl]methoxy]cyclohexyl]ethyl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[2-[4-[[4-(2-ethenoxyethyl)cyclohexyl]methoxy]cyclohexyl]ethyl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[2-[4-[[4-(2-ethenoxyethyl)cyclohexyl]methoxy]cyclohexyl]ethyl]-2,6-difluorobenzonitrile is C=COCCC1CCC(COC2CCC(CCc3cc(F)c(C#N)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[2-[4-[[4-(2-ethenoxyethyl)cyclohexyl]methoxy]cyclohexyl]ethyl]-2,6-difluorobenzonitrile?
The InChIKey is YAICDDNHICUOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2NO2/c1-2-30-14-13-20-3-6-21(7-4-20)18-31-23-11-9-19(10-12-23)5-8-22-15-25(27)24(17-29)26(28)16-22/h2,15-16,19-21,23H,1,3-14,18H2.
What are the key properties of 4-[2-[4-[[4-(2-ethenoxyethyl)cyclohexyl]methoxy]cyclohexyl]ethyl]-2,6-difluorobenzonitrile?
4-[2-[4-[[4-(2-ethenoxyethyl)cyclohexyl]methoxy]cyclohexyl]ethyl]-2,6-difluorobenzonitrile has a molecular weight of 431.57 g/mol, XLogP of 6.70, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[4-(2-ethenoxyethyl)cyclohexyl]methoxy]cyclohexyl]ethyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 139901522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).