1-[(E)-1,2-difluorooct-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene

C31H42F2 — CID 22991563

IUPAC1-[(E)-1,2-difluorooct-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene
SMILESCCCCCC/C(F)=C(\F)c1ccc(CCc2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C31H42F2/c1-3-5-6-7-9-30(32)31(33)29-22-16-26(17-23-29)11-10-25-14-20-28(21-15-25)27-18-12-24(8-4-2)13-19-27/h14-17,20-24,27H,3-13,18-19H2,1-2H3/b31-30+
InChIKeyHVMLNLUBQMLXRM-NVQSTNCTSA-N
MW452.67 g/mol
LogP10.12
Rot. Bonds12

About 1-[(E)-1,2-difluorooct-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene

1-[(E)-1,2-difluorooct-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene (PubChem CID 22991563) has the molecular formula C31H42F2 and a molecular weight of 452.67 g/mol. Its IUPAC name is 1-[(E)-1,2-difluorooct-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene.

Molecular Properties

Compound Name1-[(E)-1,2-difluorooct-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene
PubChem CID22991563
Molecular FormulaC31H42F2
Molecular Weight452.67 g/mol
Exact Mass452.33
IUPAC Name1-[(E)-1,2-difluorooct-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene
SMILESCCCCCC/C(F)=C(\F)c1ccc(CCc2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C31H42F2/c1-3-5-6-7-9-30(32)31(33)29-22-16-26(17-23-29)11-10-25-14-20-28(21-15-25)27-18-12-24(8-4-2)13-19-27/h14-17,20-24,27H,3-13,18-19H2,1-2H3/b31-30+
InChIKeyHVMLNLUBQMLXRM-NVQSTNCTSA-N
XLogP10.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.67
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-1,2-difluorooct-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene
CID 22941704
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-decyl-4-[2-[4-[(E)-1,2-difluoronon-1-enyl]phenyl]ethyl]benzene
CID 70029827
1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 20539381
1,13-bis[4-(4-propylcyclohexyl)phenyl]tridecan-7-one
CID 70445108
1-[4-(4-fluorobutyl)cyclohexyl]-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethyl]benzene
CID 21265220
1-[(E)-1-fluoropent-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene
CID 70030132
1-(4-heptylcyclohexyl)-4-propylbenzene
CID 14941603
1-(4-heptylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene;1-(4-octylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene
CID 88511829
1-[(E)-1,2-difluoronon-1-enyl]-4-(4-nonylphenyl)benzene
CID 70184913
1-[(Z)-1,2-difluoronon-1-enyl]-4-(4-nonylphenyl)benzene
CID 22123920
1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one
CID 70444896

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1,2-difluorooct-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene?
The IUPAC name of 1-[(E)-1,2-difluorooct-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene (CID 22991563) is 1-[(E)-1,2-difluorooct-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene.
What is the SMILES notation for 1-[(E)-1,2-difluorooct-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene?
The canonical SMILES for 1-[(E)-1,2-difluorooct-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene is CCCCCC/C(F)=C(\F)c1ccc(CCc2ccc(C3CCC(CCC)CC3)cc2)cc1.
What is the InChIKey of 1-[(E)-1,2-difluorooct-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene?
The InChIKey is HVMLNLUBQMLXRM-NVQSTNCTSA-N. The full InChI is InChI=1S/C31H42F2/c1-3-5-6-7-9-30(32)31(33)29-22-16-26(17-23-29)11-10-25-14-20-28(21-15-25)27-18-12-24(8-4-2)13-19-27/h14-17,20-24,27H,3-13,18-19H2,1-2H3/b31-30+.
What are the key properties of 1-[(E)-1,2-difluorooct-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene?
1-[(E)-1,2-difluorooct-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene has a molecular weight of 452.67 g/mol, XLogP of 10.12, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1,2-difluorooct-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene is sourced from PubChem (CID 22991563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).