5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(1,2,2-trifluoroethenoxy)benzene

C22H25F5O — CID 162587787

IUPAC5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(1,2,2-trifluoroethenoxy)benzene
SMILESC=CC1CCC(C2CCC(c3cc(F)c(OC(F)=C(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C22H25F5O/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17-11-18(23)20(19(24)12-17)28-22(27)21(25)26/h2,11-16H,1,3-10H2
InChIKeyPBHUXZFSKRKFTA-UHFFFAOYSA-N
MW400.43 g/mol
LogP7.64
Rot. Bonds5

About 5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(1,2,2-trifluoroethenoxy)benzene

5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(1,2,2-trifluoroethenoxy)benzene (PubChem CID 162587787) has the molecular formula C22H25F5O and a molecular weight of 400.43 g/mol. Its IUPAC name is 5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(1,2,2-trifluoroethenoxy)benzene.

Molecular Properties

Compound Name5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(1,2,2-trifluoroethenoxy)benzene
PubChem CID162587787
Molecular FormulaC22H25F5O
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC Name5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(1,2,2-trifluoroethenoxy)benzene
SMILESC=CC1CCC(C2CCC(c3cc(F)c(OC(F)=C(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C22H25F5O/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17-11-18(23)20(19(24)12-17)28-22(27)21(25)26/h2,11-16H,1,3-10H2
InChIKeyPBHUXZFSKRKFTA-UHFFFAOYSA-N
XLogP7.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3,5-difluoro-4-(1,2,2-trifluoroethenoxy)phenyl]cyclohexyl]-1-(4-fluorobutyl)silinane
CID 54342369
2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]-5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluorobenzene
CID 90179596
2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870133
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868571
1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-fluorobenzene
CID 19380515
2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene
CID 88993377
5-ethenyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
CID 149357112
2-(4-but-3-enyl-3,5-difluorophenyl)-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869711
4-[4-[4-[4-(4-ethenylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]-1-ethyl-2-fluorobenzene
CID 88993446
5-(4-ethenylcyclohexyl)-1,3-difluoro-2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 88993373
5-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]-1,3-difluoro-2-methylbenzene
CID 134236125
2-(3,4-difluorophenyl)-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene
CID 15376160

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(1,2,2-trifluoroethenoxy)benzene?
The IUPAC name of 5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(1,2,2-trifluoroethenoxy)benzene (CID 162587787) is 5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(1,2,2-trifluoroethenoxy)benzene.
What is the SMILES notation for 5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(1,2,2-trifluoroethenoxy)benzene?
The canonical SMILES for 5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(1,2,2-trifluoroethenoxy)benzene is C=CC1CCC(C2CCC(c3cc(F)c(OC(F)=C(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(1,2,2-trifluoroethenoxy)benzene?
The InChIKey is PBHUXZFSKRKFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F5O/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17-11-18(23)20(19(24)12-17)28-22(27)21(25)26/h2,11-16H,1,3-10H2.
What are the key properties of 5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(1,2,2-trifluoroethenoxy)benzene?
5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(1,2,2-trifluoroethenoxy)benzene has a molecular weight of 400.43 g/mol, XLogP of 7.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(1,2,2-trifluoroethenoxy)benzene is sourced from PubChem (CID 162587787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).