2,6-difluoro-4-[2-[4-[[4-(3-prop-2-enoxypropyl)cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile

C28H39F2NO2 — CID 139901622

IUPAC2,6-difluoro-4-[2-[4-[[4-(3-prop-2-enoxypropyl)cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile
SMILESC=CCOCCCC1CCC(OCC2CCC(CCc3cc(F)c(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C28H39F2NO2/c1-2-15-32-16-3-4-21-11-13-25(14-12-21)33-20-23-8-5-22(6-9-23)7-10-24-17-27(29)26(19-31)28(30)18-24/h2,17-18,21-23,25H,1,3-16,20H2
InChIKeyDJNVXFBIIZMEQV-UHFFFAOYSA-N
MW459.62 g/mol
LogP7.13
Rot. Bonds12

About 2,6-difluoro-4-[2-[4-[[4-(3-prop-2-enoxypropyl)cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile

2,6-difluoro-4-[2-[4-[[4-(3-prop-2-enoxypropyl)cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile (PubChem CID 139901622) has the molecular formula C28H39F2NO2 and a molecular weight of 459.62 g/mol. Its IUPAC name is 2,6-difluoro-4-[2-[4-[[4-(3-prop-2-enoxypropyl)cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-[2-[4-[[4-(3-prop-2-enoxypropyl)cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile
PubChem CID139901622
Molecular FormulaC28H39F2NO2
Molecular Weight459.62 g/mol
Exact Mass459.29
IUPAC Name2,6-difluoro-4-[2-[4-[[4-(3-prop-2-enoxypropyl)cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile
SMILESC=CCOCCCC1CCC(OCC2CCC(CCc3cc(F)c(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C28H39F2NO2/c1-2-15-32-16-3-4-21-11-13-25(14-12-21)33-20-23-8-5-22(6-9-23)7-10-24-17-27(29)26(19-31)28(30)18-24/h2,17-18,21-23,25H,1,3-16,20H2
InChIKeyDJNVXFBIIZMEQV-UHFFFAOYSA-N
XLogP7.13
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-4-[2-[4-(2-prop-2-enoxyethyl)cyclohexyl]ethyl]benzonitrile
CID 139901548
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-[(E)-hept-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile
CID 139901554
2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]cyclohexyl]ethyl]benzonitrile
CID 139901549
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile
CID 67895957
4-[2-[4-[2-(4-but-3-enylcyclohexyl)ethyl]-2-fluorophenyl]ethyl]-2,6-difluorobenzonitrile
CID 139901606
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-(4-pent-4-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54125940
4-[4-[2-(4-but-3-enoxy-2,6-difluorophenyl)ethyl]cyclohexyl]-2,6-difluorobenzonitrile
CID 139901614
2-fluoro-4-[2-[4-[(E)-7-fluorohept-6-enyl]cyclohexyl]ethyl]benzonitrile
CID 19781026
(4-cyano-3,5-difluorophenyl) 4-[(4-hexoxycyclohexyl)methoxy]cyclohexane-1-carboxylate
CID 20638183

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[2-[4-[[4-(3-prop-2-enoxypropyl)cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile?
The IUPAC name of 2,6-difluoro-4-[2-[4-[[4-(3-prop-2-enoxypropyl)cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile (CID 139901622) is 2,6-difluoro-4-[2-[4-[[4-(3-prop-2-enoxypropyl)cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-[2-[4-[[4-(3-prop-2-enoxypropyl)cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile?
The canonical SMILES for 2,6-difluoro-4-[2-[4-[[4-(3-prop-2-enoxypropyl)cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile is C=CCOCCCC1CCC(OCC2CCC(CCc3cc(F)c(C#N)c(F)c3)CC2)CC1.
What is the InChIKey of 2,6-difluoro-4-[2-[4-[[4-(3-prop-2-enoxypropyl)cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile?
The InChIKey is DJNVXFBIIZMEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F2NO2/c1-2-15-32-16-3-4-21-11-13-25(14-12-21)33-20-23-8-5-22(6-9-23)7-10-24-17-27(29)26(19-31)28(30)18-24/h2,17-18,21-23,25H,1,3-16,20H2.
What are the key properties of 2,6-difluoro-4-[2-[4-[[4-(3-prop-2-enoxypropyl)cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile?
2,6-difluoro-4-[2-[4-[[4-(3-prop-2-enoxypropyl)cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile has a molecular weight of 459.62 g/mol, XLogP of 7.13, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[2-[4-[[4-(3-prop-2-enoxypropyl)cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile is sourced from PubChem (CID 139901622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).