tris(propan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium

C17H30F4O4Zr — CID 87558789

IUPACtris(propan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium
SMILESCCCO.CCCO.CCCO.Cc1c(F)c(F)c(CO)c(F)c1F.[Zr]
InChIInChI=1S/C8H6F4O.3C3H8O.Zr/c1-3-5(9)7(11)4(2-13)8(12)6(3)10;3*1-2-3-4;/h13H,2H2,1H3;3*4H,2-3H2,1H3;
InChIKeyYDLLSUUCCJFYHB-UHFFFAOYSA-N
MW465.64 g/mol
LogP3.21
Rot. Bonds4

About tris(propan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium

tris(propan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium (PubChem CID 87558789) has the molecular formula C17H30F4O4Zr and a molecular weight of 465.64 g/mol. Its IUPAC name is tris(propan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium.

Molecular Properties

Compound Nametris(propan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium
PubChem CID87558789
Molecular FormulaC17H30F4O4Zr
Molecular Weight465.64 g/mol
Exact Mass464.11
IUPAC Nametris(propan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium
SMILESCCCO.CCCO.CCCO.Cc1c(F)c(F)c(CO)c(F)c1F.[Zr]
InChIInChI=1S/C8H6F4O.3C3H8O.Zr/c1-3-5(9)7(11)4(2-13)8(12)6(3)10;3*1-2-3-4;/h13H,2H2,1H3;3*4H,2-3H2,1H3;
InChIKeyYDLLSUUCCJFYHB-UHFFFAOYSA-N
XLogP3.21
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tris(butan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium
CID 87559754
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CID 4098835
(2,3,5-trifluoro-6-methoxy-4-methylphenyl)methanol
CID 14520266
difluoro-(2,3,4-trifluorophenyl)methanol;(2,3,5,6-tetrafluoro-4-methylphenyl)methanol
CID 88708140
1,2,4,5-tetrafluoro-3,6-dimethylbenzene
CID 160870042
1,2,4,5-tetrafluoro-3-(fluoromethyl)-6-methylbenzene
CID 14423018
methanol;bis([2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol);zirconium
CID 23078050
(2,3,5,6-tetrafluoro-4-methylphenyl)methanamine
CID 11183147
tris(propan-1-ol);zirconium;chloride
CID 18944786
[2,3,5,6-tetrafluoro-4-(2-propan-2-ylidenehydrazinyl)phenyl]methanol
CID 14423025
[4-[(E)-but-2-enyl]-2,3,5,6-tetrafluorophenyl]methanol
CID 12944020
[4-(2-bromoethyl)-2,3,5,6-tetrafluorophenyl]methanol
CID 151826929

Frequently Asked Questions

What is the IUPAC name of tris(propan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium?
The IUPAC name of tris(propan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium (CID 87558789) is tris(propan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium.
What is the SMILES notation for tris(propan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium?
The canonical SMILES for tris(propan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium is CCCO.CCCO.CCCO.Cc1c(F)c(F)c(CO)c(F)c1F.[Zr].
What is the InChIKey of tris(propan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium?
The InChIKey is YDLLSUUCCJFYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4O.3C3H8O.Zr/c1-3-5(9)7(11)4(2-13)8(12)6(3)10;3*1-2-3-4;/h13H,2H2,1H3;3*4H,2-3H2,1H3;.
What are the key properties of tris(propan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium?
tris(propan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium has a molecular weight of 465.64 g/mol, XLogP of 3.21, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(propan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium is sourced from PubChem (CID 87558789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).