3-(3,3-dimethylbut-1-ynyl)-3-fluorooxetane

C9H13FO — CID 156630160

IUPAC3-(3,3-dimethylbut-1-ynyl)-3-fluorooxetane
SMILESCC(C)(C)C#CC1(F)COC1
InChIInChI=1S/C9H13FO/c1-8(2,3)4-5-9(10)6-11-7-9/h6-7H2,1-3H3
InChIKeyXCHSSIUBPZYPTO-UHFFFAOYSA-N
MW156.20 g/mol
LogP1.77
Rot. Bonds

About 3-(3,3-dimethylbut-1-ynyl)-3-fluorooxetane

3-(3,3-dimethylbut-1-ynyl)-3-fluorooxetane (PubChem CID 156630160) has the molecular formula C9H13FO and a molecular weight of 156.20 g/mol. Its IUPAC name is 3-(3,3-dimethylbut-1-ynyl)-3-fluorooxetane.

Molecular Properties

Compound Name3-(3,3-dimethylbut-1-ynyl)-3-fluorooxetane
PubChem CID156630160
Molecular FormulaC9H13FO
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Name3-(3,3-dimethylbut-1-ynyl)-3-fluorooxetane
SMILESCC(C)(C)C#CC1(F)COC1
InChIInChI=1S/C9H13FO/c1-8(2,3)4-5-9(10)6-11-7-9/h6-7H2,1-3H3
InChIKeyXCHSSIUBPZYPTO-UHFFFAOYSA-N
XLogP1.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 51.77
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-(3,3-dimethylbut-1-ynyl)-3-fluorooxetane?
The IUPAC name of 3-(3,3-dimethylbut-1-ynyl)-3-fluorooxetane (CID 156630160) is 3-(3,3-dimethylbut-1-ynyl)-3-fluorooxetane.
What is the SMILES notation for 3-(3,3-dimethylbut-1-ynyl)-3-fluorooxetane?
The canonical SMILES for 3-(3,3-dimethylbut-1-ynyl)-3-fluorooxetane is CC(C)(C)C#CC1(F)COC1.
What is the InChIKey of 3-(3,3-dimethylbut-1-ynyl)-3-fluorooxetane?
The InChIKey is XCHSSIUBPZYPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO/c1-8(2,3)4-5-9(10)6-11-7-9/h6-7H2,1-3H3.
What are the key properties of 3-(3,3-dimethylbut-1-ynyl)-3-fluorooxetane?
3-(3,3-dimethylbut-1-ynyl)-3-fluorooxetane has a molecular weight of 156.20 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbut-1-ynyl)-3-fluorooxetane is sourced from PubChem (CID 156630160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).