2,3-difluoro-1-pentyl-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]benzene

C26H36F2 — CID 76631739

IUPAC2,3-difluoro-1-pentyl-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]benzene
SMILESCC=CC1CCC(C2CC=C(c3ccc(CCCCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C26H36F2/c1-3-5-6-8-23-17-18-24(26(28)25(23)27)22-15-13-21(14-16-22)20-11-9-19(7-4-2)10-12-20/h4,7,15,17-21H,3,5-6,8-14,16H2,1-2H3
InChIKeyKLJJKJXIVPGYAJ-UHFFFAOYSA-N
MW386.57 g/mol
LogP8.26
Rot. Bonds7

About 2,3-difluoro-1-pentyl-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]benzene

2,3-difluoro-1-pentyl-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]benzene (PubChem CID 76631739) has the molecular formula C26H36F2 and a molecular weight of 386.57 g/mol. Its IUPAC name is 2,3-difluoro-1-pentyl-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-pentyl-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]benzene
PubChem CID76631739
Molecular FormulaC26H36F2
Molecular Weight386.57 g/mol
Exact Mass386.28
IUPAC Name2,3-difluoro-1-pentyl-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]benzene
SMILESCC=CC1CCC(C2CC=C(c3ccc(CCCCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C26H36F2/c1-3-5-6-8-23-17-18-24(26(28)25(23)27)22-15-13-21(14-16-22)20-11-9-19(7-4-2)10-12-20/h4,7,15,17-21H,3,5-6,8-14,16H2,1-2H3
InChIKeyKLJJKJXIVPGYAJ-UHFFFAOYSA-N
XLogP8.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.57
LogP ≤ 58.26
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-hexyl-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexen-1-yl]benzene
CID 76631803
1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 77345693
2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene
CID 67739112
1-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740061
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]benzene
CID 67731982
1-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740084
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740072
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740069
2,3-difluoro-1-[4-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene
CID 76631726
1-[4-(4-ethylcyclohexyl)but-3-enyl]-4-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 77417388
1-decyl-4-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluorobenzene
CID 67740005
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-hexylbenzene
CID 67739959

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-pentyl-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]benzene?
The IUPAC name of 2,3-difluoro-1-pentyl-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]benzene (CID 76631739) is 2,3-difluoro-1-pentyl-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]benzene.
What is the SMILES notation for 2,3-difluoro-1-pentyl-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]benzene?
The canonical SMILES for 2,3-difluoro-1-pentyl-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]benzene is CC=CC1CCC(C2CC=C(c3ccc(CCCCC)c(F)c3F)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-pentyl-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]benzene?
The InChIKey is KLJJKJXIVPGYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2/c1-3-5-6-8-23-17-18-24(26(28)25(23)27)22-15-13-21(14-16-22)20-11-9-19(7-4-2)10-12-20/h4,7,15,17-21H,3,5-6,8-14,16H2,1-2H3.
What are the key properties of 2,3-difluoro-1-pentyl-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]benzene?
2,3-difluoro-1-pentyl-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]benzene has a molecular weight of 386.57 g/mol, XLogP of 8.26, 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-pentyl-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]benzene is sourced from PubChem (CID 76631739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).