[5-methyl-2,2-bis(trifluoromethyl)-1,3-dioxan-4-yl]methylalumane

C8H11AlF6O2 — CID 162576993

IUPAC[5-methyl-2,2-bis(trifluoromethyl)-1,3-dioxan-4-yl]methylalumane
SMILESCC1COC(C(F)(F)F)(C(F)(F)F)OC1C[AlH2]
InChIInChI=1S/C8H9F6O2.Al.2H/c1-4-3-15-6(7(9,10)11,8(12,13)14)16-5(4)2;;;/h4-5H,2-3H2,1H3;;;
InChIKeyYNNFADGYWSNVGZ-UHFFFAOYSA-N
MW280.14 g/mol
LogP1.91
Rot. Bonds1

About [5-methyl-2,2-bis(trifluoromethyl)-1,3-dioxan-4-yl]methylalumane

[5-methyl-2,2-bis(trifluoromethyl)-1,3-dioxan-4-yl]methylalumane (PubChem CID 162576993) has the molecular formula C8H11AlF6O2 and a molecular weight of 280.14 g/mol. Its IUPAC name is [5-methyl-2,2-bis(trifluoromethyl)-1,3-dioxan-4-yl]methylalumane.

Molecular Properties

Compound Name[5-methyl-2,2-bis(trifluoromethyl)-1,3-dioxan-4-yl]methylalumane
PubChem CID162576993
Molecular FormulaC8H11AlF6O2
Molecular Weight280.14 g/mol
Exact Mass280.05
IUPAC Name[5-methyl-2,2-bis(trifluoromethyl)-1,3-dioxan-4-yl]methylalumane
SMILESCC1COC(C(F)(F)F)(C(F)(F)F)OC1C[AlH2]
InChIInChI=1S/C8H9F6O2.Al.2H/c1-4-3-15-6(7(9,10)11,8(12,13)14)16-5(4)2;;;/h4-5H,2-3H2,1H3;;;
InChIKeyYNNFADGYWSNVGZ-UHFFFAOYSA-N
XLogP1.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.14
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2,2-bis(trifluoromethyl)-1,3-dioxan-4-yl]methylalumane?
The IUPAC name of [5-methyl-2,2-bis(trifluoromethyl)-1,3-dioxan-4-yl]methylalumane (CID 162576993) is [5-methyl-2,2-bis(trifluoromethyl)-1,3-dioxan-4-yl]methylalumane.
What is the SMILES notation for [5-methyl-2,2-bis(trifluoromethyl)-1,3-dioxan-4-yl]methylalumane?
The canonical SMILES for [5-methyl-2,2-bis(trifluoromethyl)-1,3-dioxan-4-yl]methylalumane is CC1COC(C(F)(F)F)(C(F)(F)F)OC1C[AlH2].
What is the InChIKey of [5-methyl-2,2-bis(trifluoromethyl)-1,3-dioxan-4-yl]methylalumane?
The InChIKey is YNNFADGYWSNVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F6O2.Al.2H/c1-4-3-15-6(7(9,10)11,8(12,13)14)16-5(4)2;;;/h4-5H,2-3H2,1H3;;;.
What are the key properties of [5-methyl-2,2-bis(trifluoromethyl)-1,3-dioxan-4-yl]methylalumane?
[5-methyl-2,2-bis(trifluoromethyl)-1,3-dioxan-4-yl]methylalumane has a molecular weight of 280.14 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2,2-bis(trifluoromethyl)-1,3-dioxan-4-yl]methylalumane is sourced from PubChem (CID 162576993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).