2,3-difluoro-1-methyl-4-[4-[2-(4-non-3-enylcyclohexyl)ethyl]cyclohexen-1-yl]benzene

C30H44F2 — CID 76631721

IUPAC2,3-difluoro-1-methyl-4-[4-[2-(4-non-3-enylcyclohexyl)ethyl]cyclohexen-1-yl]benzene
SMILESCCCCCC=CCCC1CCC(CCC2CC=C(c3ccc(C)c(F)c3F)CC2)CC1
InChIInChI=1S/C30H44F2/c1-3-4-5-6-7-8-9-10-24-12-14-25(15-13-24)16-17-26-18-20-27(21-19-26)28-22-11-23(2)29(31)30(28)32/h7-8,11,20,22,24-26H,3-6,9-10,12-19,21H2,1-2H3
InChIKeyIAVQPMGQJUNESE-UHFFFAOYSA-N
MW442.68 g/mol
LogP9.96
Rot. Bonds11

About 2,3-difluoro-1-methyl-4-[4-[2-(4-non-3-enylcyclohexyl)ethyl]cyclohexen-1-yl]benzene

2,3-difluoro-1-methyl-4-[4-[2-(4-non-3-enylcyclohexyl)ethyl]cyclohexen-1-yl]benzene (PubChem CID 76631721) has the molecular formula C30H44F2 and a molecular weight of 442.68 g/mol. Its IUPAC name is 2,3-difluoro-1-methyl-4-[4-[2-(4-non-3-enylcyclohexyl)ethyl]cyclohexen-1-yl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-methyl-4-[4-[2-(4-non-3-enylcyclohexyl)ethyl]cyclohexen-1-yl]benzene
PubChem CID76631721
Molecular FormulaC30H44F2
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Name2,3-difluoro-1-methyl-4-[4-[2-(4-non-3-enylcyclohexyl)ethyl]cyclohexen-1-yl]benzene
SMILESCCCCCC=CCCC1CCC(CCC2CC=C(c3ccc(C)c(F)c3F)CC2)CC1
InChIInChI=1S/C30H44F2/c1-3-4-5-6-7-8-9-10-24-12-14-25(15-13-24)16-17-26-18-20-27(21-19-26)28-22-11-23(2)29(31)30(28)32/h7-8,11,20,22,24-26H,3-6,9-10,12-19,21H2,1-2H3
InChIKeyIAVQPMGQJUNESE-UHFFFAOYSA-N
XLogP9.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

2,3-difluoro-1-[4-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-methylbenzene
CID 76631882
1-butyl-2,3-difluoro-4-(4-pent-3-enylcyclohexen-1-yl)benzene
CID 76631767
2,3-difluoro-1-[4-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene
CID 76631726
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene
CID 67732009
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-methylbenzene
CID 67731127
1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorobenzene
CID 67732059
1-butyl-3-chloro-2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene
CID 59257425
1,2-difluoro-3-(4-pentylcyclohexen-1-yl)benzene
CID 14495643
1-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 67731705
1-(4-butylcyclohexen-1-yl)-4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorobenzene
CID 67732093
1,2-difluoro-3-(4-nonylcyclohexen-1-yl)benzene
CID 19108157
1-[4-[2,3-difluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67731907

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-methyl-4-[4-[2-(4-non-3-enylcyclohexyl)ethyl]cyclohexen-1-yl]benzene?
The IUPAC name of 2,3-difluoro-1-methyl-4-[4-[2-(4-non-3-enylcyclohexyl)ethyl]cyclohexen-1-yl]benzene (CID 76631721) is 2,3-difluoro-1-methyl-4-[4-[2-(4-non-3-enylcyclohexyl)ethyl]cyclohexen-1-yl]benzene.
What is the SMILES notation for 2,3-difluoro-1-methyl-4-[4-[2-(4-non-3-enylcyclohexyl)ethyl]cyclohexen-1-yl]benzene?
The canonical SMILES for 2,3-difluoro-1-methyl-4-[4-[2-(4-non-3-enylcyclohexyl)ethyl]cyclohexen-1-yl]benzene is CCCCCC=CCCC1CCC(CCC2CC=C(c3ccc(C)c(F)c3F)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-methyl-4-[4-[2-(4-non-3-enylcyclohexyl)ethyl]cyclohexen-1-yl]benzene?
The InChIKey is IAVQPMGQJUNESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F2/c1-3-4-5-6-7-8-9-10-24-12-14-25(15-13-24)16-17-26-18-20-27(21-19-26)28-22-11-23(2)29(31)30(28)32/h7-8,11,20,22,24-26H,3-6,9-10,12-19,21H2,1-2H3.
What are the key properties of 2,3-difluoro-1-methyl-4-[4-[2-(4-non-3-enylcyclohexyl)ethyl]cyclohexen-1-yl]benzene?
2,3-difluoro-1-methyl-4-[4-[2-(4-non-3-enylcyclohexyl)ethyl]cyclohexen-1-yl]benzene has a molecular weight of 442.68 g/mol, XLogP of 9.96, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-methyl-4-[4-[2-(4-non-3-enylcyclohexyl)ethyl]cyclohexen-1-yl]benzene is sourced from PubChem (CID 76631721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).