4-tert-butyl-4-fluorooxane

C9H17FO — CID 126576655

IUPAC4-tert-butyl-4-fluorooxane
SMILESCC(C)(C)C1(F)CCOCC1
InChIInChI=1S/C9H17FO/c1-8(2,3)9(10)4-6-11-7-5-9/h4-7H2,1-3H3
InChIKeyJSHWEKMVGWVCBE-UHFFFAOYSA-N
MW160.23 g/mol
LogP2.55
Rot. Bonds

About 4-tert-butyl-4-fluorooxane

4-tert-butyl-4-fluorooxane (PubChem CID 126576655) has the molecular formula C9H17FO and a molecular weight of 160.23 g/mol. Its IUPAC name is 4-tert-butyl-4-fluorooxane.

Molecular Properties

Compound Name4-tert-butyl-4-fluorooxane
PubChem CID126576655
Molecular FormulaC9H17FO
Molecular Weight160.23 g/mol
Exact Mass160.13
IUPAC Name4-tert-butyl-4-fluorooxane
SMILESCC(C)(C)C1(F)CCOCC1
InChIInChI=1S/C9H17FO/c1-8(2,3)9(10)4-6-11-7-5-9/h4-7H2,1-3H3
InChIKeyJSHWEKMVGWVCBE-UHFFFAOYSA-N
XLogP2.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.23
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-4-fluorooxane?
The IUPAC name of 4-tert-butyl-4-fluorooxane (CID 126576655) is 4-tert-butyl-4-fluorooxane.
What is the SMILES notation for 4-tert-butyl-4-fluorooxane?
The canonical SMILES for 4-tert-butyl-4-fluorooxane is CC(C)(C)C1(F)CCOCC1.
What is the InChIKey of 4-tert-butyl-4-fluorooxane?
The InChIKey is JSHWEKMVGWVCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO/c1-8(2,3)9(10)4-6-11-7-5-9/h4-7H2,1-3H3.
What are the key properties of 4-tert-butyl-4-fluorooxane?
4-tert-butyl-4-fluorooxane has a molecular weight of 160.23 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-4-fluorooxane is sourced from PubChem (CID 126576655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).