2-[2,3-difluoro-4-(1,1,2,3,3-pentafluoroprop-2-enoxy)phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane

C20H21F7O3 — CID 163949684

IUPAC2-[2,3-difluoro-4-(1,1,2,3,3-pentafluoroprop-2-enoxy)phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane
SMILESCC1CCC(C2COC(c3ccc(OC(F)(F)C(F)=C(F)F)c(F)c3F)OC2)CC1
InChIInChI=1S/C20H21F7O3/c1-10-2-4-11(5-3-10)12-8-28-19(29-9-12)13-6-7-14(16(22)15(13)21)30-20(26,27)17(23)18(24)25/h6-7,10-12,19H,2-5,8-9H2,1H3
InChIKeyRYFRJPGDEIQWKJ-UHFFFAOYSA-N
MW442.37 g/mol
LogP6.50
Rot. Bonds5

About 2-[2,3-difluoro-4-(1,1,2,3,3-pentafluoroprop-2-enoxy)phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane

2-[2,3-difluoro-4-(1,1,2,3,3-pentafluoroprop-2-enoxy)phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane (PubChem CID 163949684) has the molecular formula C20H21F7O3 and a molecular weight of 442.37 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-(1,1,2,3,3-pentafluoroprop-2-enoxy)phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[2,3-difluoro-4-(1,1,2,3,3-pentafluoroprop-2-enoxy)phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane
PubChem CID163949684
Molecular FormulaC20H21F7O3
Molecular Weight442.37 g/mol
Exact Mass442.14
IUPAC Name2-[2,3-difluoro-4-(1,1,2,3,3-pentafluoroprop-2-enoxy)phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane
SMILESCC1CCC(C2COC(c3ccc(OC(F)(F)C(F)=C(F)F)c(F)c3F)OC2)CC1
InChIInChI=1S/C20H21F7O3/c1-10-2-4-11(5-3-10)12-8-28-19(29-9-12)13-6-7-14(16(22)15(13)21)30-20(26,27)17(23)18(24)25/h6-7,10-12,19H,2-5,8-9H2,1H3
InChIKeyRYFRJPGDEIQWKJ-UHFFFAOYSA-N
XLogP6.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.37
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;ethane
CID 142540994
[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl] hypochlorite
CID 143863856
2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]-1,3-dioxane
CID 20621793
2-[[2,3-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3,4-trifluoro-5-(4-methylcyclohexyl)benzene
CID 20705643
1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 134477175
5-(1,1-difluoropropyl)-2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-1,3-dioxane
CID 20576330
1-[(E)-but-2-enoxy]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 134358461
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-prop-1-enoxy]benzene
CID 90161498
2-(3,5-difluoro-4-methylphenyl)-5-(4-methylcyclohexyl)-1,3-dioxane
CID 21136668
2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
CID 67968439
1-(cyclopropylmethoxy)-2,3-difluoro-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]benzene
CID 162428612
2,3-difluoro-1-methoxy-4-(4-methylcyclohexyl)benzene;ethane
CID 142351768

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-(1,1,2,3,3-pentafluoroprop-2-enoxy)phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane?
The IUPAC name of 2-[2,3-difluoro-4-(1,1,2,3,3-pentafluoroprop-2-enoxy)phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane (CID 163949684) is 2-[2,3-difluoro-4-(1,1,2,3,3-pentafluoroprop-2-enoxy)phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane.
What is the SMILES notation for 2-[2,3-difluoro-4-(1,1,2,3,3-pentafluoroprop-2-enoxy)phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane?
The canonical SMILES for 2-[2,3-difluoro-4-(1,1,2,3,3-pentafluoroprop-2-enoxy)phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane is CC1CCC(C2COC(c3ccc(OC(F)(F)C(F)=C(F)F)c(F)c3F)OC2)CC1.
What is the InChIKey of 2-[2,3-difluoro-4-(1,1,2,3,3-pentafluoroprop-2-enoxy)phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane?
The InChIKey is RYFRJPGDEIQWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F7O3/c1-10-2-4-11(5-3-10)12-8-28-19(29-9-12)13-6-7-14(16(22)15(13)21)30-20(26,27)17(23)18(24)25/h6-7,10-12,19H,2-5,8-9H2,1H3.
What are the key properties of 2-[2,3-difluoro-4-(1,1,2,3,3-pentafluoroprop-2-enoxy)phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane?
2-[2,3-difluoro-4-(1,1,2,3,3-pentafluoroprop-2-enoxy)phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane has a molecular weight of 442.37 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-(1,1,2,3,3-pentafluoroprop-2-enoxy)phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 163949684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).