5-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-2-methyloxane

C20H15F9O2 — CID 129159281

IUPAC5-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-2-methyloxane
SMILESCC1CCC(c2ccc(C(F)(F)Oc3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2F)CO1
InChIInChI=1S/C20H15F9O2/c1-9-2-3-10(8-30-9)12-4-5-13(18(24)17(12)23)20(28,29)31-11-6-14(21)16(15(22)7-11)19(25,26)27/h4-7,9-10H,2-3,8H2,1H3
InChIKeyBYZUVEVKCXOWCU-UHFFFAOYSA-N
MW458.32 g/mol
LogP6.67
Rot. Bonds4

About 5-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-2-methyloxane

5-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-2-methyloxane (PubChem CID 129159281) has the molecular formula C20H15F9O2 and a molecular weight of 458.32 g/mol. Its IUPAC name is 5-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-2-methyloxane.

Molecular Properties

Compound Name5-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-2-methyloxane
PubChem CID129159281
Molecular FormulaC20H15F9O2
Molecular Weight458.32 g/mol
Exact Mass458.09
IUPAC Name5-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-2-methyloxane
SMILESCC1CCC(c2ccc(C(F)(F)Oc3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2F)CO1
InChIInChI=1S/C20H15F9O2/c1-9-2-3-10(8-30-9)12-4-5-13(18(24)17(12)23)20(28,29)31-11-6-14(21)16(15(22)7-11)19(25,26)27/h4-7,9-10H,2-3,8H2,1H3
InChIKeyBYZUVEVKCXOWCU-UHFFFAOYSA-N
XLogP6.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.32
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-2-methyloxane with MolForge

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Related Compounds

5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2-methyloxane
CID 129159350
2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane
CID 123391679
2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-methyl-1,3-dioxane
CID 129159527
1-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118604522
5-(2,3-difluoro-4-iodophenyl)-2-methyloxane
CID 134454496
1-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118592730
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(2-ethoxyethyl)cyclohexyl]-2,3-difluorobenzene
CID 134222769
5-(2,3-difluoro-4-methylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]oxane
CID 135223858
1-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-4-[4-(ethoxymethyl)cyclohexyl]-2,3-difluorobenzene
CID 134222847
1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene
CID 118592726
1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]cyclohexyl]-2,3-difluoro-4-propylbenzene
CID 118601490
2-[[2,3-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3,4-trifluoro-5-(4-methylcyclohexyl)benzene
CID 20705643

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-2-methyloxane?
The IUPAC name of 5-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-2-methyloxane (CID 129159281) is 5-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-2-methyloxane.
What is the SMILES notation for 5-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-2-methyloxane?
The canonical SMILES for 5-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-2-methyloxane is CC1CCC(c2ccc(C(F)(F)Oc3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2F)CO1.
What is the InChIKey of 5-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-2-methyloxane?
The InChIKey is BYZUVEVKCXOWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F9O2/c1-9-2-3-10(8-30-9)12-4-5-13(18(24)17(12)23)20(28,29)31-11-6-14(21)16(15(22)7-11)19(25,26)27/h4-7,9-10H,2-3,8H2,1H3.
What are the key properties of 5-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-2-methyloxane?
5-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-2-methyloxane has a molecular weight of 458.32 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-2-methyloxane is sourced from PubChem (CID 129159281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).