4-[2-[4-[2-(4-but-3-enylcyclohexyl)ethyl]-2-fluorophenyl]ethyl]-2,6-difluorobenzonitrile

C27H30F3N — CID 139901606

IUPAC4-[2-[4-[2-(4-but-3-enylcyclohexyl)ethyl]-2-fluorophenyl]ethyl]-2,6-difluorobenzonitrile
SMILESC=CCCC1CCC(CCc2ccc(CCc3cc(F)c(C#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C27H30F3N/c1-2-3-4-19-5-7-20(8-6-19)9-10-21-11-13-23(25(28)15-21)14-12-22-16-26(29)24(18-31)27(30)17-22/h2,11,13,15-17,19-20H,1,3-10,12,14H2
InChIKeyUPZIAMNXLMKYRA-UHFFFAOYSA-N
MW425.54 g/mol
LogP7.47
Rot. Bonds9

About 4-[2-[4-[2-(4-but-3-enylcyclohexyl)ethyl]-2-fluorophenyl]ethyl]-2,6-difluorobenzonitrile

4-[2-[4-[2-(4-but-3-enylcyclohexyl)ethyl]-2-fluorophenyl]ethyl]-2,6-difluorobenzonitrile (PubChem CID 139901606) has the molecular formula C27H30F3N and a molecular weight of 425.54 g/mol. Its IUPAC name is 4-[2-[4-[2-(4-but-3-enylcyclohexyl)ethyl]-2-fluorophenyl]ethyl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[4-[2-(4-but-3-enylcyclohexyl)ethyl]-2-fluorophenyl]ethyl]-2,6-difluorobenzonitrile
PubChem CID139901606
Molecular FormulaC27H30F3N
Molecular Weight425.54 g/mol
Exact Mass425.23
IUPAC Name4-[2-[4-[2-(4-but-3-enylcyclohexyl)ethyl]-2-fluorophenyl]ethyl]-2,6-difluorobenzonitrile
SMILESC=CCCC1CCC(CCc2ccc(CCc3cc(F)c(C#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C27H30F3N/c1-2-3-4-19-5-7-20(8-6-19)9-10-21-11-13-23(25(28)15-21)14-12-22-16-26(29)24(18-31)27(30)17-22/h2,11,13,15-17,19-20H,1,3-10,12,14H2
InChIKeyUPZIAMNXLMKYRA-UHFFFAOYSA-N
XLogP7.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]cyclohexyl]ethyl]benzonitrile
CID 139901549
2,6-difluoro-4-[2-[4-(2-prop-2-enoxyethyl)cyclohexyl]ethyl]benzonitrile
CID 139901548
6-[2-(4-but-3-enylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene
CID 139874142
2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzonitrile
CID 139901751
4-[2-[4-[[4-(2-ethenoxyethyl)cyclohexyl]methoxy]cyclohexyl]ethyl]-2,6-difluorobenzonitrile
CID 139901522
2,6-difluoro-4-[2-[4-[[4-(3-prop-2-enoxypropyl)cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile
CID 139901622
4-[2-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile
CID 139901585
2,6-difluoro-4-[2-[4-[[4-[(E)-hept-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]ethyl]benzonitrile
CID 139901554
4-[2-[1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874581
4-[2-[4-[2-(4-but-3-enoxyphenyl)ethyl]-2,6-difluorophenyl]ethyl]-2,6-difluorobenzonitrile
CID 139901503
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile
CID 67895957
(Z)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67589613

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(4-but-3-enylcyclohexyl)ethyl]-2-fluorophenyl]ethyl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[2-[4-[2-(4-but-3-enylcyclohexyl)ethyl]-2-fluorophenyl]ethyl]-2,6-difluorobenzonitrile (CID 139901606) is 4-[2-[4-[2-(4-but-3-enylcyclohexyl)ethyl]-2-fluorophenyl]ethyl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[2-[4-[2-(4-but-3-enylcyclohexyl)ethyl]-2-fluorophenyl]ethyl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[2-[4-[2-(4-but-3-enylcyclohexyl)ethyl]-2-fluorophenyl]ethyl]-2,6-difluorobenzonitrile is C=CCCC1CCC(CCc2ccc(CCc3cc(F)c(C#N)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 4-[2-[4-[2-(4-but-3-enylcyclohexyl)ethyl]-2-fluorophenyl]ethyl]-2,6-difluorobenzonitrile?
The InChIKey is UPZIAMNXLMKYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N/c1-2-3-4-19-5-7-20(8-6-19)9-10-21-11-13-23(25(28)15-21)14-12-22-16-26(29)24(18-31)27(30)17-22/h2,11,13,15-17,19-20H,1,3-10,12,14H2.
What are the key properties of 4-[2-[4-[2-(4-but-3-enylcyclohexyl)ethyl]-2-fluorophenyl]ethyl]-2,6-difluorobenzonitrile?
4-[2-[4-[2-(4-but-3-enylcyclohexyl)ethyl]-2-fluorophenyl]ethyl]-2,6-difluorobenzonitrile has a molecular weight of 425.54 g/mol, XLogP of 7.47, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(4-but-3-enylcyclohexyl)ethyl]-2-fluorophenyl]ethyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 139901606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).