2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-(2-fluoroethyl)-1,3-dioxane

C20H17F7O3 — CID 20576303

IUPAC2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-(2-fluoroethyl)-1,3-dioxane
SMILESCc1ccc(C(F)(F)Oc2ccc(C3OCC(CCF)CO3)c(F)c2F)c(F)c1F
InChIInChI=1S/C20H17F7O3/c1-10-2-4-13(17(24)15(10)22)20(26,27)30-14-5-3-12(16(23)18(14)25)19-28-8-11(6-7-21)9-29-19/h2-5,11,19H,6-9H2,1H3
InChIKeyVFFVWRYSBDRXQE-UHFFFAOYSA-N
MW438.34 g/mol
LogP5.70
Rot. Bonds6

About 2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-(2-fluoroethyl)-1,3-dioxane

2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-(2-fluoroethyl)-1,3-dioxane (PubChem CID 20576303) has the molecular formula C20H17F7O3 and a molecular weight of 438.34 g/mol. Its IUPAC name is 2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-(2-fluoroethyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-(2-fluoroethyl)-1,3-dioxane
PubChem CID20576303
Molecular FormulaC20H17F7O3
Molecular Weight438.34 g/mol
Exact Mass438.11
IUPAC Name2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-(2-fluoroethyl)-1,3-dioxane
SMILESCc1ccc(C(F)(F)Oc2ccc(C3OCC(CCF)CO3)c(F)c2F)c(F)c1F
InChIInChI=1S/C20H17F7O3/c1-10-2-4-13(17(24)15(10)22)20(26,27)30-14-5-3-12(16(23)18(14)25)19-28-8-11(6-7-21)9-29-19/h2-5,11,19H,6-9H2,1H3
InChIKeyVFFVWRYSBDRXQE-UHFFFAOYSA-N
XLogP5.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.34
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-(2-fluoroethyl)-1,3-dioxane with MolForge

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Related Compounds

Tetrahydro-2-(4-methylphenoxy)-2H-pyran
CID 114531
3~4~-Ethoxy-3~2~,3~3~-difluoro-1~4~-propyl-1~1~,1~2~,1~3~,1~4~,1~5~,1~6~-hexahydro-1~1~,2~1~:2~4~,3~1~-terphenyl
CID 18681376
4-Ethoxy-4'-(4-ethylcyclohexyl)-2,3-difluorobiphenyl
CID 58997815
3-(4-Methoxyphenyl)-6-(4-methylphenyl)-1,2,4,5-tetraoxane
CID 44573093
3-(4-Methoxyphenyl)-6-(4-propylphenyl)-1,2,4,5-tetraoxane
CID 45269906
2-(4-Methoxyphenyl)-1,3-dioxane
CID 221645
1,2,3-Trifluoro-4-[(4-methoxyphenyl)methoxy]benzene
CID 156808701
3-(4-Methoxyphenyl)-6-(4-propan-2-ylphenyl)-1,2,4,5-tetraoxane
CID 45270727
2-[2-(4-Benzylphenoxy)ethoxy]oxane
CID 10781413
2alpha-[4-[Difluoro(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5beta-propyl-1,3-dioxane
CID 20653935
tFPO-CF2-2DocH
CID 21057409
tFPO-CF2-5DocH
CID 21057411

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-(2-fluoroethyl)-1,3-dioxane?
The IUPAC name of 2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-(2-fluoroethyl)-1,3-dioxane (CID 20576303) is 2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-(2-fluoroethyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-(2-fluoroethyl)-1,3-dioxane?
The canonical SMILES for 2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-(2-fluoroethyl)-1,3-dioxane is Cc1ccc(C(F)(F)Oc2ccc(C3OCC(CCF)CO3)c(F)c2F)c(F)c1F.
What is the InChIKey of 2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-(2-fluoroethyl)-1,3-dioxane?
The InChIKey is VFFVWRYSBDRXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F7O3/c1-10-2-4-13(17(24)15(10)22)20(26,27)30-14-5-3-12(16(23)18(14)25)19-28-8-11(6-7-21)9-29-19/h2-5,11,19H,6-9H2,1H3.
What are the key properties of 2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-(2-fluoroethyl)-1,3-dioxane?
2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-(2-fluoroethyl)-1,3-dioxane has a molecular weight of 438.34 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-(2-fluoroethyl)-1,3-dioxane is sourced from PubChem (CID 20576303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).