1-methoxy-1-(2,2,2-trifluoroethoxy)butane

C7H13F3O2 — CID 22954271

IUPAC1-methoxy-1-(2,2,2-trifluoroethoxy)butane
SMILESCCCC(OC)OCC(F)(F)F
InChIInChI=1S/C7H13F3O2/c1-3-4-6(11-2)12-5-7(8,9)10/h6H,3-5H2,1-2H3
InChIKeyQOVVVKSTARPSSD-UHFFFAOYSA-N
MW186.17 g/mol
LogP2.34
Rot. Bonds5

About 1-methoxy-1-(2,2,2-trifluoroethoxy)butane

1-methoxy-1-(2,2,2-trifluoroethoxy)butane (PubChem CID 22954271) has the molecular formula C7H13F3O2 and a molecular weight of 186.17 g/mol. Its IUPAC name is 1-methoxy-1-(2,2,2-trifluoroethoxy)butane.

Molecular Properties

Compound Name1-methoxy-1-(2,2,2-trifluoroethoxy)butane
PubChem CID22954271
Molecular FormulaC7H13F3O2
Molecular Weight186.17 g/mol
Exact Mass186.09
IUPAC Name1-methoxy-1-(2,2,2-trifluoroethoxy)butane
SMILESCCCC(OC)OCC(F)(F)F
InChIInChI=1S/C7H13F3O2/c1-3-4-6(11-2)12-5-7(8,9)10/h6H,3-5H2,1-2H3
InChIKeyQOVVVKSTARPSSD-UHFFFAOYSA-N
XLogP2.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-1-(2,2,2-trifluoroethoxy)butane?
The IUPAC name of 1-methoxy-1-(2,2,2-trifluoroethoxy)butane (CID 22954271) is 1-methoxy-1-(2,2,2-trifluoroethoxy)butane.
What is the SMILES notation for 1-methoxy-1-(2,2,2-trifluoroethoxy)butane?
The canonical SMILES for 1-methoxy-1-(2,2,2-trifluoroethoxy)butane is CCCC(OC)OCC(F)(F)F.
What is the InChIKey of 1-methoxy-1-(2,2,2-trifluoroethoxy)butane?
The InChIKey is QOVVVKSTARPSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O2/c1-3-4-6(11-2)12-5-7(8,9)10/h6H,3-5H2,1-2H3.
What are the key properties of 1-methoxy-1-(2,2,2-trifluoroethoxy)butane?
1-methoxy-1-(2,2,2-trifluoroethoxy)butane has a molecular weight of 186.17 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1-(2,2,2-trifluoroethoxy)butane is sourced from PubChem (CID 22954271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).