4-fluoro-4-(propan-2-yloxymethyl)oxane

C9H17FO2 — CID 166503890

IUPAC4-fluoro-4-(propan-2-yloxymethyl)oxane
SMILESCC(C)OCC1(F)CCOCC1
InChIInChI=1S/C9H17FO2/c1-8(2)12-7-9(10)3-5-11-6-4-9/h8H,3-7H2,1-2H3
InChIKeyJVVFLGYZNIJJQB-UHFFFAOYSA-N
MW176.23 g/mol
LogP1.93
Rot. Bonds3

About 4-fluoro-4-(propan-2-yloxymethyl)oxane

4-fluoro-4-(propan-2-yloxymethyl)oxane (PubChem CID 166503890) has the molecular formula C9H17FO2 and a molecular weight of 176.23 g/mol. Its IUPAC name is 4-fluoro-4-(propan-2-yloxymethyl)oxane.

Molecular Properties

Compound Name4-fluoro-4-(propan-2-yloxymethyl)oxane
PubChem CID166503890
Molecular FormulaC9H17FO2
Molecular Weight176.23 g/mol
Exact Mass176.12
IUPAC Name4-fluoro-4-(propan-2-yloxymethyl)oxane
SMILESCC(C)OCC1(F)CCOCC1
InChIInChI=1S/C9H17FO2/c1-8(2)12-7-9(10)3-5-11-6-4-9/h8H,3-7H2,1-2H3
InChIKeyJVVFLGYZNIJJQB-UHFFFAOYSA-N
XLogP1.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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

Analyze 4-fluoro-4-(propan-2-yloxymethyl)oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-(propan-2-yloxymethyl)oxane?
The IUPAC name of 4-fluoro-4-(propan-2-yloxymethyl)oxane (CID 166503890) is 4-fluoro-4-(propan-2-yloxymethyl)oxane.
What is the SMILES notation for 4-fluoro-4-(propan-2-yloxymethyl)oxane?
The canonical SMILES for 4-fluoro-4-(propan-2-yloxymethyl)oxane is CC(C)OCC1(F)CCOCC1.
What is the InChIKey of 4-fluoro-4-(propan-2-yloxymethyl)oxane?
The InChIKey is JVVFLGYZNIJJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO2/c1-8(2)12-7-9(10)3-5-11-6-4-9/h8H,3-7H2,1-2H3.
What are the key properties of 4-fluoro-4-(propan-2-yloxymethyl)oxane?
4-fluoro-4-(propan-2-yloxymethyl)oxane has a molecular weight of 176.23 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-(propan-2-yloxymethyl)oxane is sourced from PubChem (CID 166503890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).