1-fluoro-1-methoxybut-2-yne

C5H7FO — CID 165403539

IUPAC1-fluoro-1-methoxybut-2-yne
SMILESCC#CC(F)OC
InChIInChI=1S/C5H7FO/c1-3-4-5(6)7-2/h5H,1-2H3
InChIKeyXALBGBFUJJZNKZ-UHFFFAOYSA-N
MW102.11 g/mol
LogP0.95
Rot. Bonds1

About 1-fluoro-1-methoxybut-2-yne

1-fluoro-1-methoxybut-2-yne (PubChem CID 165403539) has the molecular formula C5H7FO and a molecular weight of 102.11 g/mol. Its IUPAC name is 1-fluoro-1-methoxybut-2-yne.

Molecular Properties

Compound Name1-fluoro-1-methoxybut-2-yne
PubChem CID165403539
Molecular FormulaC5H7FO
Molecular Weight102.11 g/mol
Exact Mass102.05
IUPAC Name1-fluoro-1-methoxybut-2-yne
SMILESCC#CC(F)OC
InChIInChI=1S/C5H7FO/c1-3-4-5(6)7-2/h5H,1-2H3
InChIKeyXALBGBFUJJZNKZ-UHFFFAOYSA-N
XLogP0.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.11
LogP ≤ 50.95
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 1-fluoro-1-methoxybut-2-yne?
The IUPAC name of 1-fluoro-1-methoxybut-2-yne (CID 165403539) is 1-fluoro-1-methoxybut-2-yne.
What is the SMILES notation for 1-fluoro-1-methoxybut-2-yne?
The canonical SMILES for 1-fluoro-1-methoxybut-2-yne is CC#CC(F)OC.
What is the InChIKey of 1-fluoro-1-methoxybut-2-yne?
The InChIKey is XALBGBFUJJZNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FO/c1-3-4-5(6)7-2/h5H,1-2H3.
What are the key properties of 1-fluoro-1-methoxybut-2-yne?
1-fluoro-1-methoxybut-2-yne has a molecular weight of 102.11 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-1-methoxybut-2-yne is sourced from PubChem (CID 165403539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).