methyl-bis(2,3,4,5,6-pentafluorophenoxy)alumane

C13H3AlF10O2 — CID 16688754

IUPACmethyl-bis(2,3,4,5,6-pentafluorophenoxy)alumane
SMILESC[Al](Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/2C6HF5O.CH3.Al/c2*7-1-2(8)4(10)6(12)5(11)3(1)9;;/h2*12H;1H3;/q;;;+2/p-2
InChIKeyVNRYDIGCFSWQQD-UHFFFAOYSA-L
MW408.13 g/mol
LogP4.65
Rot. Bonds4

About methyl-bis(2,3,4,5,6-pentafluorophenoxy)alumane

methyl-bis(2,3,4,5,6-pentafluorophenoxy)alumane (PubChem CID 16688754) has the molecular formula C13H3AlF10O2 and a molecular weight of 408.13 g/mol. Its IUPAC name is methyl-bis(2,3,4,5,6-pentafluorophenoxy)alumane.

Molecular Properties

Compound Namemethyl-bis(2,3,4,5,6-pentafluorophenoxy)alumane
PubChem CID16688754
Molecular FormulaC13H3AlF10O2
Molecular Weight408.13 g/mol
Exact Mass407.98
IUPAC Namemethyl-bis(2,3,4,5,6-pentafluorophenoxy)alumane
SMILESC[Al](Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/2C6HF5O.CH3.Al/c2*7-1-2(8)4(10)6(12)5(11)3(1)9;;/h2*12H;1H3;/q;;;+2/p-2
InChIKeyVNRYDIGCFSWQQD-UHFFFAOYSA-L
XLogP4.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.13
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-bis(2,3,4,5,6-pentafluorophenoxy)alumane?
The IUPAC name of methyl-bis(2,3,4,5,6-pentafluorophenoxy)alumane (CID 16688754) is methyl-bis(2,3,4,5,6-pentafluorophenoxy)alumane.
What is the SMILES notation for methyl-bis(2,3,4,5,6-pentafluorophenoxy)alumane?
The canonical SMILES for methyl-bis(2,3,4,5,6-pentafluorophenoxy)alumane is C[Al](Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of methyl-bis(2,3,4,5,6-pentafluorophenoxy)alumane?
The InChIKey is VNRYDIGCFSWQQD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6HF5O.CH3.Al/c2*7-1-2(8)4(10)6(12)5(11)3(1)9;;/h2*12H;1H3;/q;;;+2/p-2.
What are the key properties of methyl-bis(2,3,4,5,6-pentafluorophenoxy)alumane?
methyl-bis(2,3,4,5,6-pentafluorophenoxy)alumane has a molecular weight of 408.13 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-bis(2,3,4,5,6-pentafluorophenoxy)alumane is sourced from PubChem (CID 16688754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).