3-fluoro-3-(3-methylbut-1-ynyl)oxetane

C8H11FO — CID 176598995

IUPAC3-fluoro-3-(3-methylbut-1-ynyl)oxetane
SMILESCC(C)C#CC1(F)COC1
InChIInChI=1S/C8H11FO/c1-7(2)3-4-8(9)5-10-6-8/h7H,5-6H2,1-2H3
InChIKeyNLHHLPHSWXYZSI-UHFFFAOYSA-N
MW142.17 g/mol
LogP1.38
Rot. Bonds

About 3-fluoro-3-(3-methylbut-1-ynyl)oxetane

3-fluoro-3-(3-methylbut-1-ynyl)oxetane (PubChem CID 176598995) has the molecular formula C8H11FO and a molecular weight of 142.17 g/mol. Its IUPAC name is 3-fluoro-3-(3-methylbut-1-ynyl)oxetane.

Molecular Properties

Compound Name3-fluoro-3-(3-methylbut-1-ynyl)oxetane
PubChem CID176598995
Molecular FormulaC8H11FO
Molecular Weight142.17 g/mol
Exact Mass142.08
IUPAC Name3-fluoro-3-(3-methylbut-1-ynyl)oxetane
SMILESCC(C)C#CC1(F)COC1
InChIInChI=1S/C8H11FO/c1-7(2)3-4-8(9)5-10-6-8/h7H,5-6H2,1-2H3
InChIKeyNLHHLPHSWXYZSI-UHFFFAOYSA-N
XLogP1.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.17
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-(3-methylbut-1-ynyl)oxetane?
The IUPAC name of 3-fluoro-3-(3-methylbut-1-ynyl)oxetane (CID 176598995) is 3-fluoro-3-(3-methylbut-1-ynyl)oxetane.
What is the SMILES notation for 3-fluoro-3-(3-methylbut-1-ynyl)oxetane?
The canonical SMILES for 3-fluoro-3-(3-methylbut-1-ynyl)oxetane is CC(C)C#CC1(F)COC1.
What is the InChIKey of 3-fluoro-3-(3-methylbut-1-ynyl)oxetane?
The InChIKey is NLHHLPHSWXYZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO/c1-7(2)3-4-8(9)5-10-6-8/h7H,5-6H2,1-2H3.
What are the key properties of 3-fluoro-3-(3-methylbut-1-ynyl)oxetane?
3-fluoro-3-(3-methylbut-1-ynyl)oxetane has a molecular weight of 142.17 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-(3-methylbut-1-ynyl)oxetane is sourced from PubChem (CID 176598995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).