methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene

C23H33F3O — CID 159981765

IUPACmethane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene
SMILESC.C/C=C/C1CCC(C2CC=C(c3ccc(OC(F)(F)F)cc3)CC2)CC1.[H][H]
InChIInChI=1S/C22H27F3O.CH4.H2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(15-13-20)26-22(23,24)25;;/h2-3,10,12-18H,4-9,11H2,1H3;1H4;1H/b3-2+;;
InChIKeyOFVZVQMYOUEDBY-WTVBWJGASA-N
MW382.51 g/mol
LogP8.03
Rot. Bonds4

About methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene

methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene (PubChem CID 159981765) has the molecular formula C23H33F3O and a molecular weight of 382.51 g/mol. Its IUPAC name is methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Namemethane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene
PubChem CID159981765
Molecular FormulaC23H33F3O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Namemethane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene
SMILESC.C/C=C/C1CCC(C2CC=C(c3ccc(OC(F)(F)F)cc3)CC2)CC1.[H][H]
InChIInChI=1S/C22H27F3O.CH4.H2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(15-13-20)26-22(23,24)25;;/h2-3,10,12-18H,4-9,11H2,1H3;1H4;1H/b3-2+;;
InChIKeyOFVZVQMYOUEDBY-WTVBWJGASA-N
XLogP8.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(difluoromethoxy)-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene
CID 126551718
5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139852688
1-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 59734847
2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-methylbenzene
CID 67739102
5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853585
4-(4-ethenylcyclohexyl)-2-fluoro-1-[4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]benzene
CID 88993385
1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]cyclohexa-1,3-diene
CID 143773050
5-hexyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane
CID 167341455
1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 77345698
2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-1-(trifluoromethoxy)benzene
CID 165341497
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 77345703
2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene
CID 67739112

Frequently Asked Questions

What is the IUPAC name of methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene?
The IUPAC name of methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene (CID 159981765) is methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene.
What is the SMILES notation for methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene?
The canonical SMILES for methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene is C.C/C=C/C1CCC(C2CC=C(c3ccc(OC(F)(F)F)cc3)CC2)CC1.[H][H].
What is the InChIKey of methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene?
The InChIKey is OFVZVQMYOUEDBY-WTVBWJGASA-N. The full InChI is InChI=1S/C22H27F3O.CH4.H2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(15-13-20)26-22(23,24)25;;/h2-3,10,12-18H,4-9,11H2,1H3;1H4;1H/b3-2+;;.
What are the key properties of methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene?
methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene has a molecular weight of 382.51 g/mol, XLogP of 8.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 159981765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).