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

C25H35F3 — CID 67590146

IUPAC1,2,3-trifluoro-5-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]benzene
SMILESC/C=C/CCC1CCC(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/h2-3,16-19,21-22H,4-15H2,1H3/b3-2+
InChIKeyNGOCZSHVEWWIGZ-NSCUHMNNSA-N
MW392.55 g/mol
LogP8.01
Rot. Bonds7

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

1,2,3-trifluoro-5-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]benzene (PubChem CID 67590146) 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-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]benzene
PubChem CID67590146
Molecular FormulaC25H35F3
Molecular Weight392.55 g/mol
Exact Mass392.27
IUPAC Name1,2,3-trifluoro-5-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]benzene
SMILESC/C=C/CCC1CCC(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/h2-3,16-19,21-22H,4-15H2,1H3/b3-2+
InChIKeyNGOCZSHVEWWIGZ-NSCUHMNNSA-N
XLogP8.01
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 ≤ 58.01
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

5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,2,3-trifluorobenzene
CID 67588710
2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54007665
1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene
CID 67589901
2-[chloro(difluoro)methyl]-5-[2,6-difluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-1,3-difluorobenzene
CID 20653912
1,2,3-trifluoro-5-[2-[4-(4-hept-4-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54493885
1,3-difluoro-5-[2-(4-pent-3-enylcyclohexyl)ethyl]-2-(trifluoromethoxy)benzene
CID 54261230
1,3-difluoro-5-[2-[4-[4-[(E)-hex-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene
CID 67589702
1,2,3-trifluoro-5-[2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54125940
1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54176801
1,2,3-trifluoro-5-[2-[4-[4-(5-fluoropent-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene
CID 54111365
1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene
CID 58555509
1,3-difluoro-2-[(E)-pent-3-enyl]-5-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 58698753

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]benzene (CID 67590146) is 1,2,3-trifluoro-5-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]benzene is C/C=C/CCC1CCC(C2CCC(CCc3cc(F)c(F)c(F)c3)CC2)CC1.
What is the InChIKey of 1,2,3-trifluoro-5-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]benzene?
The InChIKey is NGOCZSHVEWWIGZ-NSCUHMNNSA-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/h2-3,16-19,21-22H,4-15H2,1H3/b3-2+.
What are the key properties of 1,2,3-trifluoro-5-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]benzene?
1,2,3-trifluoro-5-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]benzene has a molecular weight of 392.55 g/mol, XLogP of 8.01, 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-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]benzene is sourced from PubChem (CID 67590146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).