1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]benzene

C27H23F5O — CID 118858832

IUPAC1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]benzene
SMILESC=CC1CCC(c2ccc(-c3ccc(OCc4cc(F)c(F)c(F)c4)c(F)c3F)cc2)CC1
InChIInChI=1S/C27H23F5O/c1-2-16-3-5-18(6-4-16)19-7-9-20(10-8-19)21-11-12-24(27(32)25(21)30)33-15-17-13-22(28)26(31)23(29)14-17/h2,7-14,16,18H,1,3-6,15H2
InChIKeyRVGSZUFDTROXAT-UHFFFAOYSA-N
MW458.47 g/mol
LogP8.09
Rot. Bonds6

About 1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]benzene

1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]benzene (PubChem CID 118858832) has the molecular formula C27H23F5O and a molecular weight of 458.47 g/mol. Its IUPAC name is 1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]benzene.

Molecular Properties

Compound Name1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]benzene
PubChem CID118858832
Molecular FormulaC27H23F5O
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC Name1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]benzene
SMILESC=CC1CCC(c2ccc(-c3ccc(OCc4cc(F)c(F)c(F)c4)c(F)c3F)cc2)CC1
InChIInChI=1S/C27H23F5O/c1-2-16-3-5-18(6-4-16)19-7-9-20(10-8-19)21-11-12-24(27(32)25(21)30)33-15-17-13-22(28)26(31)23(29)14-17/h2,7-14,16,18H,1,3-6,15H2
InChIKeyRVGSZUFDTROXAT-UHFFFAOYSA-N
XLogP8.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358545
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
CID 67730045
2-[4-[4-[[4-(4-ethenylcyclohexyl)-2,3-difluorophenoxy]methyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88963935
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730326
1-(4-cyclohexylphenyl)-2,3-difluoro-4-prop-2-enoxybenzene
CID 134359475
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737499
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene
CID 88998471
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene
CID 88998468
1-[4-(4-ethylcyclohexyl)phenyl]-2,3-difluoro-4-prop-2-enoxybenzene
CID 134358599
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67730403
1-ethenyl-4-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluorobenzene
CID 91062077
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 77345350

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]benzene?
The IUPAC name of 1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]benzene (CID 118858832) is 1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]benzene.
What is the SMILES notation for 1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]benzene?
The canonical SMILES for 1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]benzene is C=CC1CCC(c2ccc(-c3ccc(OCc4cc(F)c(F)c(F)c4)c(F)c3F)cc2)CC1.
What is the InChIKey of 1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]benzene?
The InChIKey is RVGSZUFDTROXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5O/c1-2-16-3-5-18(6-4-16)19-7-9-20(10-8-19)21-11-12-24(27(32)25(21)30)33-15-17-13-22(28)26(31)23(29)14-17/h2,7-14,16,18H,1,3-6,15H2.
What are the key properties of 1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]benzene?
1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]benzene has a molecular weight of 458.47 g/mol, XLogP of 8.09, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]benzene is sourced from PubChem (CID 118858832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).