6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]oxan-2-ol

C18H13F7O3 — CID 59207573

IUPAC6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]oxan-2-ol
SMILESOC1CCCC(c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)O1
InChIInChI=1S/C18H13F7O3/c19-10-4-8(14-2-1-3-15(26)27-14)5-11(20)16(10)18(24,25)28-9-6-12(21)17(23)13(22)7-9/h4-7,14-15,26H,1-3H2
InChIKeyXGNFBJTZVHSHJY-UHFFFAOYSA-N
MW410.29 g/mol
LogP5.07
Rot. Bonds4

About 6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]oxan-2-ol

6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]oxan-2-ol (PubChem CID 59207573) has the molecular formula C18H13F7O3 and a molecular weight of 410.29 g/mol. Its IUPAC name is 6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]oxan-2-ol.

Molecular Properties

Compound Name6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]oxan-2-ol
PubChem CID59207573
Molecular FormulaC18H13F7O3
Molecular Weight410.29 g/mol
Exact Mass410.08
IUPAC Name6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]oxan-2-ol
SMILESOC1CCCC(c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)O1
InChIInChI=1S/C18H13F7O3/c19-10-4-8(14-2-1-3-15(26)27-14)5-11(20)16(10)18(24,25)28-9-6-12(21)17(23)13(22)7-9/h4-7,14-15,26H,1-3H2
InChIKeyXGNFBJTZVHSHJY-UHFFFAOYSA-N
XLogP5.07
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.29
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 118283125
2-[4-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane
CID 59289094
5-(4-cyclopentyl-2-fluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 118283137
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethyl-2,3-difluorocyclohex-2-en-1-yl)-1,3-difluorobenzene
CID 144687295
5-[4-(4-cyclohex-2-en-1-yl-2-fluorophenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 145464275
5-cyclopropyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane
CID 121404000
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 23534752
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
CID 144764097
pentakis(5-[4-(cyclopentylmethyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene);methane
CID 159148391
5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;methane
CID 159808134
2-[[3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 170842709
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(5-propyloxan-2-yl)-1,3-dioxane
CID 59207574

Frequently Asked Questions

What is the IUPAC name of 6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]oxan-2-ol?
The IUPAC name of 6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]oxan-2-ol (CID 59207573) is 6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]oxan-2-ol.
What is the SMILES notation for 6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]oxan-2-ol?
The canonical SMILES for 6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]oxan-2-ol is OC1CCCC(c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)O1.
What is the InChIKey of 6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]oxan-2-ol?
The InChIKey is XGNFBJTZVHSHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F7O3/c19-10-4-8(14-2-1-3-15(26)27-14)5-11(20)16(10)18(24,25)28-9-6-12(21)17(23)13(22)7-9/h4-7,14-15,26H,1-3H2.
What are the key properties of 6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]oxan-2-ol?
6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]oxan-2-ol has a molecular weight of 410.29 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]oxan-2-ol is sourced from PubChem (CID 59207573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).