2-(2,2-difluoroethenoxy)-5-[2,6-difluoro-4-(4-methylcyclohexyl)phenyl]-1,3-difluorobenzene;methane;molecular hydrogen

C22H24F6O — CID 161191051

IUPAC2-(2,2-difluoroethenoxy)-5-[2,6-difluoro-4-(4-methylcyclohexyl)phenyl]-1,3-difluorobenzene;methane;molecular hydrogen
SMILESC.CC1CCC(c2cc(F)c(-c3cc(F)c(OC=C(F)F)c(F)c3)c(F)c2)CC1.[H][H]
InChIInChI=1S/C21H18F6O.CH4.H2/c1-11-2-4-12(5-3-11)13-6-15(22)20(16(23)7-13)14-8-17(24)21(18(25)9-14)28-10-19(26)27;;/h6-12H,2-5H2,1H3;1H4;1H
InChIKeyUTSOCEYLCWEUPR-UHFFFAOYSA-N
MW418.42 g/mol
LogP8.20
Rot. Bonds4

About 2-(2,2-difluoroethenoxy)-5-[2,6-difluoro-4-(4-methylcyclohexyl)phenyl]-1,3-difluorobenzene;methane;molecular hydrogen

2-(2,2-difluoroethenoxy)-5-[2,6-difluoro-4-(4-methylcyclohexyl)phenyl]-1,3-difluorobenzene;methane;molecular hydrogen (PubChem CID 161191051) has the molecular formula C22H24F6O and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-(2,2-difluoroethenoxy)-5-[2,6-difluoro-4-(4-methylcyclohexyl)phenyl]-1,3-difluorobenzene;methane;molecular hydrogen.

Molecular Properties

Compound Name2-(2,2-difluoroethenoxy)-5-[2,6-difluoro-4-(4-methylcyclohexyl)phenyl]-1,3-difluorobenzene;methane;molecular hydrogen
PubChem CID161191051
Molecular FormulaC22H24F6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name2-(2,2-difluoroethenoxy)-5-[2,6-difluoro-4-(4-methylcyclohexyl)phenyl]-1,3-difluorobenzene;methane;molecular hydrogen
SMILESC.CC1CCC(c2cc(F)c(-c3cc(F)c(OC=C(F)F)c(F)c3)c(F)c2)CC1.[H][H]
InChIInChI=1S/C21H18F6O.CH4.H2/c1-11-2-4-12(5-3-11)13-6-15(22)20(16(23)7-13)14-8-17(24)21(18(25)9-14)28-10-19(26)27;;/h6-12H,2-5H2,1H3;1H4;1H
InChIKeyUTSOCEYLCWEUPR-UHFFFAOYSA-N
XLogP8.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-difluoroethenoxy)-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene
CID 22443443
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 122472506
1,3-difluoro-5-(4-methylcyclohexyl)-2-phenylbenzene
CID 18720868
1,2-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene;methane;molecular hydrogen
CID 159316188
2-(3,5-difluorobenzene-4-id-1-yl)-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene;yttrium
CID 59931299
1,3-difluoro-5-(4-methylcyclohexyl)-2-(trifluoromethoxy)benzene
CID 20591337
1,3-difluoro-2-(3-fluorophenyl)-5-(4-methylcyclohexyl)benzene
CID 18720860
2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylphenyl)phenyl]benzene;methane;molecular hydrogen
CID 161261914
2-fluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene;methane;molecular hydrogen
CID 158317433
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
CID 162555866
2-chloro-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene;molecular hydrogen
CID 157087004
2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenol
CID 71101076

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethenoxy)-5-[2,6-difluoro-4-(4-methylcyclohexyl)phenyl]-1,3-difluorobenzene;methane;molecular hydrogen?
The IUPAC name of 2-(2,2-difluoroethenoxy)-5-[2,6-difluoro-4-(4-methylcyclohexyl)phenyl]-1,3-difluorobenzene;methane;molecular hydrogen (CID 161191051) is 2-(2,2-difluoroethenoxy)-5-[2,6-difluoro-4-(4-methylcyclohexyl)phenyl]-1,3-difluorobenzene;methane;molecular hydrogen.
What is the SMILES notation for 2-(2,2-difluoroethenoxy)-5-[2,6-difluoro-4-(4-methylcyclohexyl)phenyl]-1,3-difluorobenzene;methane;molecular hydrogen?
The canonical SMILES for 2-(2,2-difluoroethenoxy)-5-[2,6-difluoro-4-(4-methylcyclohexyl)phenyl]-1,3-difluorobenzene;methane;molecular hydrogen is C.CC1CCC(c2cc(F)c(-c3cc(F)c(OC=C(F)F)c(F)c3)c(F)c2)CC1.[H][H].
What is the InChIKey of 2-(2,2-difluoroethenoxy)-5-[2,6-difluoro-4-(4-methylcyclohexyl)phenyl]-1,3-difluorobenzene;methane;molecular hydrogen?
The InChIKey is UTSOCEYLCWEUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6O.CH4.H2/c1-11-2-4-12(5-3-11)13-6-15(22)20(16(23)7-13)14-8-17(24)21(18(25)9-14)28-10-19(26)27;;/h6-12H,2-5H2,1H3;1H4;1H.
What are the key properties of 2-(2,2-difluoroethenoxy)-5-[2,6-difluoro-4-(4-methylcyclohexyl)phenyl]-1,3-difluorobenzene;methane;molecular hydrogen?
2-(2,2-difluoroethenoxy)-5-[2,6-difluoro-4-(4-methylcyclohexyl)phenyl]-1,3-difluorobenzene;methane;molecular hydrogen has a molecular weight of 418.42 g/mol, XLogP of 8.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethenoxy)-5-[2,6-difluoro-4-(4-methylcyclohexyl)phenyl]-1,3-difluorobenzene;methane;molecular hydrogen is sourced from PubChem (CID 161191051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).