methanol;bis([2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol);zirconium

C20H24F8O6Zr — CID 23078050

IUPACmethanol;bis([2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol);zirconium
SMILESCO.CO.COCc1c(F)c(F)c(CO)c(F)c1F.COCc1c(F)c(F)c(CO)c(F)c1F.[Zr]
InChIInChI=1S/2C9H8F4O2.2CH4O.Zr/c2*1-15-3-5-8(12)6(10)4(2-14)7(11)9(5)13;2*1-2;/h2*14H,2-3H2,1H3;2*2H,1H3;
InChIKeyDSEUHRGJAQFLTD-UHFFFAOYSA-N
MW603.61 g/mol
LogP2.98
Rot. Bonds6

About methanol;bis([2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol);zirconium

methanol;bis([2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol);zirconium (PubChem CID 23078050) has the molecular formula C20H24F8O6Zr and a molecular weight of 603.61 g/mol. Its IUPAC name is methanol;bis([2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol);zirconium.

Molecular Properties

Compound Namemethanol;bis([2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol);zirconium
PubChem CID23078050
Molecular FormulaC20H24F8O6Zr
Molecular Weight603.61 g/mol
Exact Mass602.05
IUPAC Namemethanol;bis([2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol);zirconium
SMILESCO.CO.COCc1c(F)c(F)c(CO)c(F)c1F.COCc1c(F)c(F)c(CO)c(F)c1F.[Zr]
InChIInChI=1S/2C9H8F4O2.2CH4O.Zr/c2*1-15-3-5-8(12)6(10)4(2-14)7(11)9(5)13;2*1-2;/h2*14H,2-3H2,1H3;2*2H,1H3;
InChIKeyDSEUHRGJAQFLTD-UHFFFAOYSA-N
XLogP2.98
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.61
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-2,3,5,6-tetrafluorobenzyl alcohol
CID 2734209
4-Methoxymethyl-2,3,5,6-tetrafluorobenzyl alcohol
CID 11172116
2,3,5,6-Tetrafluoro-1,4-benzenedimethanol
CID 4098835
1,2,4,5-Tetrafluoro-3-(methoxymethyl)-6-methylbenzene
CID 23044322
1,2,4,5-Tetrafluoro-3,6-bis(methoxymethyl)benzene
CID 18326977
[4-(But-3-yn-2-yloxymethyl)-2,3,5,6-tetrafluorophenyl]methanol
CID 14423029
[4-(But-2-ynoxymethyl)-2,3,5,6-tetrafluorophenyl]methanol
CID 14423030
[2,3,5,6-Tetrafluoro-4-(prop-2-ynoxymethyl)phenyl]methanol
CID 14423031
2,3,5,6-Tetrafluoro-4-[(1-methylethoxy)methyl]-benzyl alcohol
CID 14718894
4-(Ethoxymethyl)-2,3,5,6-tetrafluorobenzyl alcohol
CID 14718895
[2,3,5,6-Tetrafluoro-4-(propoxymethyl)phenyl]methanol
CID 54391454
[2,3,5,6-Tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate
CID 59992671

Frequently Asked Questions

What is the IUPAC name of methanol;bis([2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol);zirconium?
The IUPAC name of methanol;bis([2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol);zirconium (CID 23078050) is methanol;bis([2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol);zirconium.
What is the SMILES notation for methanol;bis([2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol);zirconium?
The canonical SMILES for methanol;bis([2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol);zirconium is CO.CO.COCc1c(F)c(F)c(CO)c(F)c1F.COCc1c(F)c(F)c(CO)c(F)c1F.[Zr].
What is the InChIKey of methanol;bis([2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol);zirconium?
The InChIKey is DSEUHRGJAQFLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H8F4O2.2CH4O.Zr/c2*1-15-3-5-8(12)6(10)4(2-14)7(11)9(5)13;2*1-2;/h2*14H,2-3H2,1H3;2*2H,1H3;.
What are the key properties of methanol;bis([2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol);zirconium?
methanol;bis([2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol);zirconium has a molecular weight of 603.61 g/mol, XLogP of 2.98, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;bis([2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol);zirconium is sourced from PubChem (CID 23078050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).