1-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

C21H18F6O4 — CID 88990766

IUPAC1-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC12COC(c3cc(F)c(C(F)(F)Oc4ccc(F)c(F)c4)c(F)c3)(OC1)OC2
InChIInChI=1S/C21H18F6O4/c1-2-5-19-9-28-21(29-10-19,30-11-19)12-6-16(24)18(17(25)7-12)20(26,27)31-13-3-4-14(22)15(23)8-13/h3-4,6-8H,2,5,9-11H2,1H3
InChIKeyOSABDAKZFMPLLH-UHFFFAOYSA-N
MW448.36 g/mol
LogP5.35
Rot. Bonds6

About 1-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

1-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 88990766) has the molecular formula C21H18F6O4 and a molecular weight of 448.36 g/mol. Its IUPAC name is 1-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID88990766
Molecular FormulaC21H18F6O4
Molecular Weight448.36 g/mol
Exact Mass448.11
IUPAC Name1-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC12COC(c3cc(F)c(C(F)(F)Oc4ccc(F)c(F)c4)c(F)c3)(OC1)OC2
InChIInChI=1S/C21H18F6O4/c1-2-5-19-9-28-21(29-10-19,30-11-19)12-6-16(24)18(17(25)7-12)20(26,27)31-13-3-4-14(22)15(23)8-13/h3-4,6-8H,2,5,9-11H2,1H3
InChIKeyOSABDAKZFMPLLH-UHFFFAOYSA-N
XLogP5.35
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 88990884
1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 88990775
1-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 88990816
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol
CID 126725199
1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 118601487
2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene
CID 21049697
1-[4-[difluoro(prop-1-en-2-yloxy)methyl]phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 88990933
1-[4-[4-[[3,5-difluoro-4-[(E)-2-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 118683894
4-propyl-1-[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]-2,6,7-trioxabicyclo[2.2.2]octane
CID 126725292
4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]benzenethiol
CID 134374860
2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
CID 20752077
5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane
CID 59329665

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 88990766) is 1-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is CCCC12COC(c3cc(F)c(C(F)(F)Oc4ccc(F)c(F)c4)c(F)c3)(OC1)OC2.
What is the InChIKey of 1-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is OSABDAKZFMPLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6O4/c1-2-5-19-9-28-21(29-10-19,30-11-19)12-6-16(24)18(17(25)7-12)20(26,27)31-13-3-4-14(22)15(23)8-13/h3-4,6-8H,2,5,9-11H2,1H3.
What are the key properties of 1-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
1-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 448.36 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 88990766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).