1,1,1-trifluoro-4,4,4-trimethoxybutane

C7H13F3O3 — CID 79965104

IUPAC1,1,1-trifluoro-4,4,4-trimethoxybutane
SMILESCOC(CCC(F)(F)F)(OC)OC
InChIInChI=1S/C7H13F3O3/c1-11-7(12-2,13-3)5-4-6(8,9)10/h4-5H2,1-3H3
InChIKeyOXAOXZWIVBNSON-UHFFFAOYSA-N
MW202.17 g/mol
LogP1.92
Rot. Bonds5

About 1,1,1-trifluoro-4,4,4-trimethoxybutane

1,1,1-trifluoro-4,4,4-trimethoxybutane (PubChem CID 79965104) has the molecular formula C7H13F3O3 and a molecular weight of 202.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-4,4,4-trimethoxybutane.

Molecular Properties

Compound Name1,1,1-trifluoro-4,4,4-trimethoxybutane
PubChem CID79965104
Molecular FormulaC7H13F3O3
Molecular Weight202.17 g/mol
Exact Mass202.08
IUPAC Name1,1,1-trifluoro-4,4,4-trimethoxybutane
SMILESCOC(CCC(F)(F)F)(OC)OC
InChIInChI=1S/C7H13F3O3/c1-11-7(12-2,13-3)5-4-6(8,9)10/h4-5H2,1-3H3
InChIKeyOXAOXZWIVBNSON-UHFFFAOYSA-N
XLogP1.92
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,1,1-trifluoro-4,4,4-trimethoxybutane?
The IUPAC name of 1,1,1-trifluoro-4,4,4-trimethoxybutane (CID 79965104) is 1,1,1-trifluoro-4,4,4-trimethoxybutane.
What is the SMILES notation for 1,1,1-trifluoro-4,4,4-trimethoxybutane?
The canonical SMILES for 1,1,1-trifluoro-4,4,4-trimethoxybutane is COC(CCC(F)(F)F)(OC)OC.
What is the InChIKey of 1,1,1-trifluoro-4,4,4-trimethoxybutane?
The InChIKey is OXAOXZWIVBNSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O3/c1-11-7(12-2,13-3)5-4-6(8,9)10/h4-5H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-4,4,4-trimethoxybutane?
1,1,1-trifluoro-4,4,4-trimethoxybutane has a molecular weight of 202.17 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4,4,4-trimethoxybutane is sourced from PubChem (CID 79965104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).