2,3-difluoro-1-[4-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-methylbenzene

C31H44F2 — CID 76631882

IUPAC2,3-difluoro-1-[4-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-methylbenzene
SMILESCCC=CCCC1CCC(C2CCC(C3CC=C(c4ccc(C)c(F)c4F)CC3)CC2)CC1
InChIInChI=1S/C31H44F2/c1-3-4-5-6-7-23-9-11-24(12-10-23)25-13-15-26(16-14-25)27-17-19-28(20-18-27)29-21-8-22(2)30(32)31(29)33/h4-5,8,19,21,23-27H,3,6-7,9-18,20H2,1-2H3
InChIKeyGZAILLFCXCDIDH-UHFFFAOYSA-N
MW454.69 g/mol
LogP9.82
Rot. Bonds7

About 2,3-difluoro-1-[4-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-methylbenzene

2,3-difluoro-1-[4-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-methylbenzene (PubChem CID 76631882) has the molecular formula C31H44F2 and a molecular weight of 454.69 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-methylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-methylbenzene
PubChem CID76631882
Molecular FormulaC31H44F2
Molecular Weight454.69 g/mol
Exact Mass454.34
IUPAC Name2,3-difluoro-1-[4-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-methylbenzene
SMILESCCC=CCCC1CCC(C2CCC(C3CC=C(c4ccc(C)c(F)c4F)CC3)CC2)CC1
InChIInChI=1S/C31H44F2/c1-3-4-5-6-7-23-9-11-24(12-10-23)25-13-15-26(16-14-25)27-17-19-28(20-18-27)29-21-8-22(2)30(32)31(29)33/h4-5,8,19,21,23-27H,3,6-7,9-18,20H2,1-2H3
InChIKeyGZAILLFCXCDIDH-UHFFFAOYSA-N
XLogP9.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.69
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]-2,3-difluoro-4-methylbenzene
CID 159834105
2,3-difluoro-1-[4-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene
CID 76631726
2-[2,3-difluoro-4-[4-[4-[(E)-hept-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]oxirane
CID 89203836
2,3-difluoro-1-methyl-4-[4-[2-(4-non-3-enylcyclohexyl)ethyl]cyclohexen-1-yl]benzene
CID 76631721
1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 67740179
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 67739727
1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]benzene
CID 77345864
1-ethenyl-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
CID 22465782
4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2,3-difluorophenol
CID 89203747
1-[4-(4-ethylcyclohexyl)but-3-enyl]-4-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 77417388
1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene
CID 67740248
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hex-3-enylbenzene
CID 77345743

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-methylbenzene?
The IUPAC name of 2,3-difluoro-1-[4-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-methylbenzene (CID 76631882) is 2,3-difluoro-1-[4-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-methylbenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-methylbenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-methylbenzene is CCC=CCCC1CCC(C2CCC(C3CC=C(c4ccc(C)c(F)c4F)CC3)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-[4-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-methylbenzene?
The InChIKey is GZAILLFCXCDIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44F2/c1-3-4-5-6-7-23-9-11-24(12-10-23)25-13-15-26(16-14-25)27-17-19-28(20-18-27)29-21-8-22(2)30(32)31(29)33/h4-5,8,19,21,23-27H,3,6-7,9-18,20H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-methylbenzene?
2,3-difluoro-1-[4-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-methylbenzene has a molecular weight of 454.69 g/mol, XLogP of 9.82, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-methylbenzene is sourced from PubChem (CID 76631882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).