3-fluoro-4-[(2-methylpropan-2-yl)oxy]oxane

C9H17FO2 — CID 171453995

IUPAC3-fluoro-4-[(2-methylpropan-2-yl)oxy]oxane
SMILESCC(C)(C)OC1CCOCC1F
InChIInChI=1S/C9H17FO2/c1-9(2,3)12-8-4-5-11-6-7(8)10/h7-8H,4-6H2,1-3H3
InChIKeyIBRFSLYEXCJCSI-UHFFFAOYSA-N
MW176.23 g/mol
LogP1.93
Rot. Bonds1

About 3-fluoro-4-[(2-methylpropan-2-yl)oxy]oxane

3-fluoro-4-[(2-methylpropan-2-yl)oxy]oxane (PubChem CID 171453995) has the molecular formula C9H17FO2 and a molecular weight of 176.23 g/mol. Its IUPAC name is 3-fluoro-4-[(2-methylpropan-2-yl)oxy]oxane.

Molecular Properties

Compound Name3-fluoro-4-[(2-methylpropan-2-yl)oxy]oxane
PubChem CID171453995
Molecular FormulaC9H17FO2
Molecular Weight176.23 g/mol
Exact Mass176.12
IUPAC Name3-fluoro-4-[(2-methylpropan-2-yl)oxy]oxane
SMILESCC(C)(C)OC1CCOCC1F
InChIInChI=1S/C9H17FO2/c1-9(2,3)12-8-4-5-11-6-7(8)10/h7-8H,4-6H2,1-3H3
InChIKeyIBRFSLYEXCJCSI-UHFFFAOYSA-N
XLogP1.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.23
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-methylpropan-2-yl)oxy]oxane?
The IUPAC name of 3-fluoro-4-[(2-methylpropan-2-yl)oxy]oxane (CID 171453995) is 3-fluoro-4-[(2-methylpropan-2-yl)oxy]oxane.
What is the SMILES notation for 3-fluoro-4-[(2-methylpropan-2-yl)oxy]oxane?
The canonical SMILES for 3-fluoro-4-[(2-methylpropan-2-yl)oxy]oxane is CC(C)(C)OC1CCOCC1F.
What is the InChIKey of 3-fluoro-4-[(2-methylpropan-2-yl)oxy]oxane?
The InChIKey is IBRFSLYEXCJCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO2/c1-9(2,3)12-8-4-5-11-6-7(8)10/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-fluoro-4-[(2-methylpropan-2-yl)oxy]oxane?
3-fluoro-4-[(2-methylpropan-2-yl)oxy]oxane has a molecular weight of 176.23 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-methylpropan-2-yl)oxy]oxane is sourced from PubChem (CID 171453995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).