6,6-difluoro-5-(hydroxymethyl)-3-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]-1,4-dioxan-2-ol

C20H19F5O6 — CID 143847503

IUPAC6,6-difluoro-5-(hydroxymethyl)-3-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]-1,4-dioxan-2-ol
SMILESCOc1ccc(Cc2cc(C3OC(CO)C(F)(F)OC3O)ccc2OC(F)(F)F)cc1
InChIInChI=1S/C20H19F5O6/c1-28-14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)30-20(23,24)25)17-18(27)31-19(21,22)16(10-26)29-17/h2-7,9,16-18,26-27H,8,10H2,1H3
InChIKeyGIFHINCHCYMUCA-UHFFFAOYSA-N
MW450.36 g/mol
LogP3.54
Rot. Bonds6

About 6,6-difluoro-5-(hydroxymethyl)-3-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]-1,4-dioxan-2-ol

6,6-difluoro-5-(hydroxymethyl)-3-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]-1,4-dioxan-2-ol (PubChem CID 143847503) has the molecular formula C20H19F5O6 and a molecular weight of 450.36 g/mol. Its IUPAC name is 6,6-difluoro-5-(hydroxymethyl)-3-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]-1,4-dioxan-2-ol.

Molecular Properties

Compound Name6,6-difluoro-5-(hydroxymethyl)-3-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]-1,4-dioxan-2-ol
PubChem CID143847503
Molecular FormulaC20H19F5O6
Molecular Weight450.36 g/mol
Exact Mass450.11
IUPAC Name6,6-difluoro-5-(hydroxymethyl)-3-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]-1,4-dioxan-2-ol
SMILESCOc1ccc(Cc2cc(C3OC(CO)C(F)(F)OC3O)ccc2OC(F)(F)F)cc1
InChIInChI=1S/C20H19F5O6/c1-28-14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)30-20(23,24)25)17-18(27)31-19(21,22)16(10-26)29-17/h2-7,9,16-18,26-27H,8,10H2,1H3
InChIKeyGIFHINCHCYMUCA-UHFFFAOYSA-N
XLogP3.54
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-5-(hydroxymethyl)-3-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]-1,4-dioxan-2-ol?
The IUPAC name of 6,6-difluoro-5-(hydroxymethyl)-3-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]-1,4-dioxan-2-ol (CID 143847503) is 6,6-difluoro-5-(hydroxymethyl)-3-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]-1,4-dioxan-2-ol.
What is the SMILES notation for 6,6-difluoro-5-(hydroxymethyl)-3-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]-1,4-dioxan-2-ol?
The canonical SMILES for 6,6-difluoro-5-(hydroxymethyl)-3-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]-1,4-dioxan-2-ol is COc1ccc(Cc2cc(C3OC(CO)C(F)(F)OC3O)ccc2OC(F)(F)F)cc1.
What is the InChIKey of 6,6-difluoro-5-(hydroxymethyl)-3-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]-1,4-dioxan-2-ol?
The InChIKey is GIFHINCHCYMUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5O6/c1-28-14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)30-20(23,24)25)17-18(27)31-19(21,22)16(10-26)29-17/h2-7,9,16-18,26-27H,8,10H2,1H3.
What are the key properties of 6,6-difluoro-5-(hydroxymethyl)-3-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]-1,4-dioxan-2-ol?
6,6-difluoro-5-(hydroxymethyl)-3-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]-1,4-dioxan-2-ol has a molecular weight of 450.36 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-5-(hydroxymethyl)-3-[3-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phenyl]-1,4-dioxan-2-ol is sourced from PubChem (CID 143847503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).