1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene

C25H35F3 — CID 54176801

IUPAC1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene
SMILESCC=CCCC1CCC(CCC2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H35F3/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-12-14-21(15-13-20)22-16-23(26)25(28)24(27)17-22/h2-3,16-21H,4-15H2,1H3
InChIKeyOYYSWTIIJFFKHW-UHFFFAOYSA-N
MW392.55 g/mol
LogP8.32
Rot. Bonds7

About 1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene

1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene (PubChem CID 54176801) has the molecular formula C25H35F3 and a molecular weight of 392.55 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene
PubChem CID54176801
Molecular FormulaC25H35F3
Molecular Weight392.55 g/mol
Exact Mass392.27
IUPAC Name1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene
SMILESCC=CCCC1CCC(CCC2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H35F3/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-12-14-21(15-13-20)22-16-23(26)25(28)24(27)17-22/h2-3,16-21H,4-15H2,1H3
InChIKeyOYYSWTIIJFFKHW-UHFFFAOYSA-N
XLogP8.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trifluoro-5-[4-[2-(4-hex-4-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54387673
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene
CID 20654096
1,3-difluoro-5-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene
CID 67588902
1,2,3-trifluoro-5-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]benzene
CID 54186693
1,2,3-trifluoro-5-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 67590146
2-[2,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]-5,6-difluoro-1H-indene
CID 139967142
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 20625439
2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-[4-[(E)-hex-4-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 67589841
1,2,3-trimethyl-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]benzene
CID 54434851
1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene
CID 67589726
1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene
CID 54212260
6-[2-[2,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858345

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene (CID 54176801) is 1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene is CC=CCCC1CCC(CCC2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1.
What is the InChIKey of 1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene?
The InChIKey is OYYSWTIIJFFKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-12-14-21(15-13-20)22-16-23(26)25(28)24(27)17-22/h2-3,16-21H,4-15H2,1H3.
What are the key properties of 1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene?
1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene has a molecular weight of 392.55 g/mol, XLogP of 8.32, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene is sourced from PubChem (CID 54176801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).