5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene

C31H45F5 — CID 54260786

IUPAC5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
SMILESCCCCCCCCCCC1CCC(C=CC2CCC(c3cc(F)c(C(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C31H45F5/c1-2-3-4-5-6-7-8-9-10-23-11-13-24(14-12-23)15-16-25-17-19-26(20-18-25)27-21-28(32)30(29(33)22-27)31(34,35)36/h15-16,21-26H,2-14,17-20H2,1H3
InChIKeyRDIUFOGQYSELHD-UHFFFAOYSA-N
MW512.69 g/mol
LogP11.15
Rot. Bonds12

About 5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene

5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene (PubChem CID 54260786) has the molecular formula C31H45F5 and a molecular weight of 512.69 g/mol. Its IUPAC name is 5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
PubChem CID54260786
Molecular FormulaC31H45F5
Molecular Weight512.69 g/mol
Exact Mass512.34
IUPAC Name5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
SMILESCCCCCCCCCCC1CCC(C=CC2CCC(c3cc(F)c(C(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C31H45F5/c1-2-3-4-5-6-7-8-9-10-23-11-13-24(14-12-23)15-16-25-17-19-26(20-18-25)27-21-28(32)30(29(33)22-27)31(34,35)36/h15-16,21-26H,2-14,17-20H2,1H3
InChIKeyRDIUFOGQYSELHD-UHFFFAOYSA-N
XLogP11.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 511.15
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

5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 139629279
2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 54532479
1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene
CID 54184964
2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene
CID 139748561
2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
CID 89280295
5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 139629305
1,3-difluoro-5-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]-2-(trifluoromethyl)benzene
CID 67748327
1,3-difluoro-5-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-2-(trifluoromethyl)benzene
CID 67589506
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 139629397
1,3-difluoro-5-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene
CID 67588902
6-[2,6-difluoro-4-(4-heptylcyclohexyl)phenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene
CID 139856611

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene?
The IUPAC name of 5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene (CID 54260786) is 5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene?
The canonical SMILES for 5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene is CCCCCCCCCCC1CCC(C=CC2CCC(c3cc(F)c(C(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene?
The InChIKey is RDIUFOGQYSELHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45F5/c1-2-3-4-5-6-7-8-9-10-23-11-13-24(14-12-23)15-16-25-17-19-26(20-18-25)27-21-28(32)30(29(33)22-27)31(34,35)36/h15-16,21-26H,2-14,17-20H2,1H3.
What are the key properties of 5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene?
5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene has a molecular weight of 512.69 g/mol, XLogP of 11.15, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 54260786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).