1,1,1-trifluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)butane

C9H14F6O2 — CID 122451296

IUPAC1,1,1-trifluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)butane
SMILESCCC(OCOC(CC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6O2/c1-3-6(8(10,11)12)16-5-17-7(4-2)9(13,14)15/h6-7H,3-5H2,1-2H3
InChIKeyJWFUKFRLXFEWET-UHFFFAOYSA-N
MW268.20 g/mol
LogP3.66
Rot. Bonds6

About 1,1,1-trifluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)butane

1,1,1-trifluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)butane (PubChem CID 122451296) has the molecular formula C9H14F6O2 and a molecular weight of 268.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)butane.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)butane
PubChem CID122451296
Molecular FormulaC9H14F6O2
Molecular Weight268.20 g/mol
Exact Mass268.09
IUPAC Name1,1,1-trifluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)butane
SMILESCCC(OCOC(CC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6O2/c1-3-6(8(10,11)12)16-5-17-7(4-2)9(13,14)15/h6-7H,3-5H2,1-2H3
InChIKeyJWFUKFRLXFEWET-UHFFFAOYSA-N
XLogP3.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 53.66
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 1,1,1-trifluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)butane?
The IUPAC name of 1,1,1-trifluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)butane (CID 122451296) is 1,1,1-trifluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)butane.
What is the SMILES notation for 1,1,1-trifluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)butane?
The canonical SMILES for 1,1,1-trifluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)butane is CCC(OCOC(CC)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)butane?
The InChIKey is JWFUKFRLXFEWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6O2/c1-3-6(8(10,11)12)16-5-17-7(4-2)9(13,14)15/h6-7H,3-5H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)butane?
1,1,1-trifluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)butane has a molecular weight of 268.20 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(1,1,1-trifluorobutan-2-yloxymethoxy)butane is sourced from PubChem (CID 122451296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).