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

C25H35F3 — CID 54125940

IUPAC1,2,3-trifluoro-5-[2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethyl]benzene
SMILESC=CCCCC1CCC(C2CCC(CCc3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H35F3/c1-2-3-4-5-18-8-12-21(13-9-18)22-14-10-19(11-15-22)6-7-20-16-23(26)25(28)24(27)17-20/h2,16-19,21-22H,1,3-15H2
InChIKeyNQYRWLSWSBFQOW-UHFFFAOYSA-N
MW392.55 g/mol
LogP8.01
Rot. Bonds8

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

1,2,3-trifluoro-5-[2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethyl]benzene (PubChem CID 54125940) has the molecular formula C25H35F3 and a molecular weight of 392.55 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethyl]benzene
PubChem CID54125940
Molecular FormulaC25H35F3
Molecular Weight392.55 g/mol
Exact Mass392.27
IUPAC Name1,2,3-trifluoro-5-[2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethyl]benzene
SMILESC=CCCCC1CCC(C2CCC(CCc3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H35F3/c1-2-3-4-5-18-8-12-21(13-9-18)22-14-10-19(11-15-22)6-7-20-16-23(26)25(28)24(27)17-20/h2,16-19,21-22H,1,3-15H2
InChIKeyNQYRWLSWSBFQOW-UHFFFAOYSA-N
XLogP8.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[4-(4-hept-4-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54493885
1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene
CID 54212260
1,2,3-trifluoro-5-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 67590146
1,2,3-trifluoro-5-[2-[4-[4-(5-fluoropent-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene
CID 54111365
5-[2-[4-(5-cyclopentylpentyl)cyclohexyl]ethyl]-1,2,3-trifluorobenzene
CID 22446764
1,3-difluoro-5-[2-[4-[4-[(E)-hept-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethyl)benzene
CID 67589693
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 20625439
1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene
CID 58555509
2-(4-pent-4-enylcyclohexyl)ethylbenzene
CID 56624486
1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene
CID 139724806
1,3-difluoro-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 54517135
1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene
CID 67589901

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethyl]benzene (CID 54125940) is 1,2,3-trifluoro-5-[2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethyl]benzene is C=CCCCC1CCC(C2CCC(CCc3cc(F)c(F)c(F)c3)CC2)CC1.
What is the InChIKey of 1,2,3-trifluoro-5-[2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethyl]benzene?
The InChIKey is NQYRWLSWSBFQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3/c1-2-3-4-5-18-8-12-21(13-9-18)22-14-10-19(11-15-22)6-7-20-16-23(26)25(28)24(27)17-20/h2,16-19,21-22H,1,3-15H2.
What are the key properties of 1,2,3-trifluoro-5-[2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethyl]benzene?
1,2,3-trifluoro-5-[2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethyl]benzene has a molecular weight of 392.55 g/mol, XLogP of 8.01, 8 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-[2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethyl]benzene is sourced from PubChem (CID 54125940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).