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

C20H25F2NO — CID 139901548

IUPAC2,6-difluoro-4-[2-[4-(2-prop-2-enoxyethyl)cyclohexyl]ethyl]benzonitrile
SMILESC=CCOCCC1CCC(CCc2cc(F)c(C#N)c(F)c2)CC1
InChIInChI=1S/C20H25F2NO/c1-2-10-24-11-9-16-5-3-15(4-6-16)7-8-17-12-19(21)18(14-23)20(22)13-17/h2,12-13,15-16H,1,3-11H2
InChIKeyBEGZZBRYSJNBDD-UHFFFAOYSA-N
MW333.42 g/mol
LogP5.17
Rot. Bonds8

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

2,6-difluoro-4-[2-[4-(2-prop-2-enoxyethyl)cyclohexyl]ethyl]benzonitrile (PubChem CID 139901548) has the molecular formula C20H25F2NO and a molecular weight of 333.42 g/mol. Its IUPAC name is 2,6-difluoro-4-[2-[4-(2-prop-2-enoxyethyl)cyclohexyl]ethyl]benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-[2-[4-(2-prop-2-enoxyethyl)cyclohexyl]ethyl]benzonitrile
PubChem CID139901548
Molecular FormulaC20H25F2NO
Molecular Weight333.42 g/mol
Exact Mass333.19
IUPAC Name2,6-difluoro-4-[2-[4-(2-prop-2-enoxyethyl)cyclohexyl]ethyl]benzonitrile
SMILESC=CCOCCC1CCC(CCc2cc(F)c(C#N)c(F)c2)CC1
InChIInChI=1S/C20H25F2NO/c1-2-10-24-11-9-16-5-3-15(4-6-16)7-8-17-12-19(21)18(14-23)20(22)13-17/h2,12-13,15-16H,1,3-11H2
InChIKeyBEGZZBRYSJNBDD-UHFFFAOYSA-N
XLogP5.17
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.42
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[[4-(3-prop-2-enoxypropyl)cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile
CID 139901622
2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]cyclohexyl]ethyl]benzonitrile
CID 139901549
4-[2-[4-[[4-[2-[(E)-but-2-enoxy]ethyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile
CID 139901684
4-[2-[4-[[4-(2-ethenoxyethyl)cyclohexyl]methoxy]cyclohexyl]ethyl]-2,6-difluorobenzonitrile
CID 139901522
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
2,6-difluoro-4-[2-[4-[[4-[(E)-hept-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile
CID 139901554
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
2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzonitrile
CID 139901751
2,6-difluoro-4-[4-[(E)-2-(4-prop-2-enylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67741326
4-[difluoro-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]methoxy]-2,6-difluorobenzonitrile
CID 70176548

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[2-[4-(2-prop-2-enoxyethyl)cyclohexyl]ethyl]benzonitrile?
The IUPAC name of 2,6-difluoro-4-[2-[4-(2-prop-2-enoxyethyl)cyclohexyl]ethyl]benzonitrile (CID 139901548) is 2,6-difluoro-4-[2-[4-(2-prop-2-enoxyethyl)cyclohexyl]ethyl]benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-[2-[4-(2-prop-2-enoxyethyl)cyclohexyl]ethyl]benzonitrile?
The canonical SMILES for 2,6-difluoro-4-[2-[4-(2-prop-2-enoxyethyl)cyclohexyl]ethyl]benzonitrile is C=CCOCCC1CCC(CCc2cc(F)c(C#N)c(F)c2)CC1.
What is the InChIKey of 2,6-difluoro-4-[2-[4-(2-prop-2-enoxyethyl)cyclohexyl]ethyl]benzonitrile?
The InChIKey is BEGZZBRYSJNBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2NO/c1-2-10-24-11-9-16-5-3-15(4-6-16)7-8-17-12-19(21)18(14-23)20(22)13-17/h2,12-13,15-16H,1,3-11H2.
What are the key properties of 2,6-difluoro-4-[2-[4-(2-prop-2-enoxyethyl)cyclohexyl]ethyl]benzonitrile?
2,6-difluoro-4-[2-[4-(2-prop-2-enoxyethyl)cyclohexyl]ethyl]benzonitrile has a molecular weight of 333.42 g/mol, XLogP of 5.17, 8 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-(2-prop-2-enoxyethyl)cyclohexyl]ethyl]benzonitrile is sourced from PubChem (CID 139901548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).