3-(1,1,2-trifluoropropoxy)but-1-yne

C7H9F3O — CID 173218109

IUPAC3-(1,1,2-trifluoropropoxy)but-1-yne
SMILESC#CC(C)OC(F)(F)C(C)F
InChIInChI=1S/C7H9F3O/c1-4-5(2)11-7(9,10)6(3)8/h1,5-6H,2-3H3
InChIKeyYXTBYSMPVHIYFJ-UHFFFAOYSA-N
MW166.14 g/mol
LogP1.98
Rot. Bonds3

About 3-(1,1,2-trifluoropropoxy)but-1-yne

3-(1,1,2-trifluoropropoxy)but-1-yne (PubChem CID 173218109) has the molecular formula C7H9F3O and a molecular weight of 166.14 g/mol. Its IUPAC name is 3-(1,1,2-trifluoropropoxy)but-1-yne.

Molecular Properties

Compound Name3-(1,1,2-trifluoropropoxy)but-1-yne
PubChem CID173218109
Molecular FormulaC7H9F3O
Molecular Weight166.14 g/mol
Exact Mass166.06
IUPAC Name3-(1,1,2-trifluoropropoxy)but-1-yne
SMILESC#CC(C)OC(F)(F)C(C)F
InChIInChI=1S/C7H9F3O/c1-4-5(2)11-7(9,10)6(3)8/h1,5-6H,2-3H3
InChIKeyYXTBYSMPVHIYFJ-UHFFFAOYSA-N
XLogP1.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 51.98
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-(1,1,2-trifluoropropoxy)but-1-yne?
The IUPAC name of 3-(1,1,2-trifluoropropoxy)but-1-yne (CID 173218109) is 3-(1,1,2-trifluoropropoxy)but-1-yne.
What is the SMILES notation for 3-(1,1,2-trifluoropropoxy)but-1-yne?
The canonical SMILES for 3-(1,1,2-trifluoropropoxy)but-1-yne is C#CC(C)OC(F)(F)C(C)F.
What is the InChIKey of 3-(1,1,2-trifluoropropoxy)but-1-yne?
The InChIKey is YXTBYSMPVHIYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O/c1-4-5(2)11-7(9,10)6(3)8/h1,5-6H,2-3H3.
What are the key properties of 3-(1,1,2-trifluoropropoxy)but-1-yne?
3-(1,1,2-trifluoropropoxy)but-1-yne has a molecular weight of 166.14 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2-trifluoropropoxy)but-1-yne is sourced from PubChem (CID 173218109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).