1,1,1-trifluoro-4-methoxy-2-(methoxymethyl)butane

C7H13F3O2 — CID 20641211

IUPAC1,1,1-trifluoro-4-methoxy-2-(methoxymethyl)butane
SMILESCOCCC(COC)C(F)(F)F
InChIInChI=1S/C7H13F3O2/c1-11-4-3-6(5-12-2)7(8,9)10/h6H,3-5H2,1-2H3
InChIKeyDCSSVEGGHLVNIL-UHFFFAOYSA-N
MW186.17 g/mol
LogP1.85
Rot. Bonds5

About 1,1,1-trifluoro-4-methoxy-2-(methoxymethyl)butane

1,1,1-trifluoro-4-methoxy-2-(methoxymethyl)butane (PubChem CID 20641211) has the molecular formula C7H13F3O2 and a molecular weight of 186.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methoxy-2-(methoxymethyl)butane.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methoxy-2-(methoxymethyl)butane
PubChem CID20641211
Molecular FormulaC7H13F3O2
Molecular Weight186.17 g/mol
Exact Mass186.09
IUPAC Name1,1,1-trifluoro-4-methoxy-2-(methoxymethyl)butane
SMILESCOCCC(COC)C(F)(F)F
InChIInChI=1S/C7H13F3O2/c1-11-4-3-6(5-12-2)7(8,9)10/h6H,3-5H2,1-2H3
InChIKeyDCSSVEGGHLVNIL-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methoxy-2-(methoxymethyl)butane?
The IUPAC name of 1,1,1-trifluoro-4-methoxy-2-(methoxymethyl)butane (CID 20641211) is 1,1,1-trifluoro-4-methoxy-2-(methoxymethyl)butane.
What is the SMILES notation for 1,1,1-trifluoro-4-methoxy-2-(methoxymethyl)butane?
The canonical SMILES for 1,1,1-trifluoro-4-methoxy-2-(methoxymethyl)butane is COCCC(COC)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-methoxy-2-(methoxymethyl)butane?
The InChIKey is DCSSVEGGHLVNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O2/c1-11-4-3-6(5-12-2)7(8,9)10/h6H,3-5H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-4-methoxy-2-(methoxymethyl)butane?
1,1,1-trifluoro-4-methoxy-2-(methoxymethyl)butane has a molecular weight of 186.17 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methoxy-2-(methoxymethyl)butane is sourced from PubChem (CID 20641211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).