5-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethyl)benzene

C24H24F6 — CID 162555954

IUPAC5-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethyl)benzene
SMILESC=CCCC1CCC(c2ccc(-c3cc(F)c(CC(F)(F)F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C24H24F6/c1-2-3-4-15-5-7-16(8-6-15)17-9-10-19(21(25)11-17)18-12-22(26)20(23(27)13-18)14-24(28,29)30/h2,9-13,15-16H,1,3-8,14H2
InChIKeyFSFGIHPNPVYYJB-UHFFFAOYSA-N
MW426.44 g/mol
LogP8.12
Rot. Bonds6

About 5-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethyl)benzene

5-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethyl)benzene (PubChem CID 162555954) has the molecular formula C24H24F6 and a molecular weight of 426.44 g/mol. Its IUPAC name is 5-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethyl)benzene.

Molecular Properties

Compound Name5-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethyl)benzene
PubChem CID162555954
Molecular FormulaC24H24F6
Molecular Weight426.44 g/mol
Exact Mass426.18
IUPAC Name5-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethyl)benzene
SMILESC=CCCC1CCC(c2ccc(-c3cc(F)c(CC(F)(F)F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C24H24F6/c1-2-3-4-15-5-7-16(8-6-15)17-9-10-19(21(25)11-17)18-12-22(26)20(23(27)13-18)14-24(28,29)30/h2,9-13,15-16H,1,3-8,14H2
InChIKeyFSFGIHPNPVYYJB-UHFFFAOYSA-N
XLogP8.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-(4-but-3-enylcyclohexyl)-1-(4-ethylphenyl)-2-fluorobenzene
CID 140843040
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene
CID 67730159
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pent-4-enylcyclohexyl)phenyl]benzene
CID 59330015
1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene
CID 90293858
4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene
CID 139724795
1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-2-methylbenzene
CID 70950773
5-(4-but-3-enylcyclohexyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyrimidine
CID 58383723
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene
CID 67730090
5-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 15509288
5-[4-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 88998813
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67730129
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 20625439

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethyl)benzene?
The IUPAC name of 5-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethyl)benzene (CID 162555954) is 5-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethyl)benzene.
What is the SMILES notation for 5-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethyl)benzene?
The canonical SMILES for 5-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethyl)benzene is C=CCCC1CCC(c2ccc(-c3cc(F)c(CC(F)(F)F)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 5-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethyl)benzene?
The InChIKey is FSFGIHPNPVYYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6/c1-2-3-4-15-5-7-16(8-6-15)17-9-10-19(21(25)11-17)18-12-22(26)20(23(27)13-18)14-24(28,29)30/h2,9-13,15-16H,1,3-8,14H2.
What are the key properties of 5-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethyl)benzene?
5-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethyl)benzene has a molecular weight of 426.44 g/mol, XLogP of 8.12, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethyl)benzene is sourced from PubChem (CID 162555954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).