3-methyl-2,2-bis(2,2,2-trifluoroethoxy)butane

C9H14F6O2 — CID 138709904

IUPAC3-methyl-2,2-bis(2,2,2-trifluoroethoxy)butane
SMILESCC(C)C(C)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C9H14F6O2/c1-6(2)7(3,16-4-8(10,11)12)17-5-9(13,14)15/h6H,4-5H2,1-3H3
InChIKeyFLNKEKXABINAJI-UHFFFAOYSA-N
MW268.20 g/mol
LogP3.52
Rot. Bonds5

About 3-methyl-2,2-bis(2,2,2-trifluoroethoxy)butane

3-methyl-2,2-bis(2,2,2-trifluoroethoxy)butane (PubChem CID 138709904) has the molecular formula C9H14F6O2 and a molecular weight of 268.20 g/mol. Its IUPAC name is 3-methyl-2,2-bis(2,2,2-trifluoroethoxy)butane.

Molecular Properties

Compound Name3-methyl-2,2-bis(2,2,2-trifluoroethoxy)butane
PubChem CID138709904
Molecular FormulaC9H14F6O2
Molecular Weight268.20 g/mol
Exact Mass268.09
IUPAC Name3-methyl-2,2-bis(2,2,2-trifluoroethoxy)butane
SMILESCC(C)C(C)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C9H14F6O2/c1-6(2)7(3,16-4-8(10,11)12)17-5-9(13,14)15/h6H,4-5H2,1-3H3
InChIKeyFLNKEKXABINAJI-UHFFFAOYSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 53.52
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 3-methyl-2,2-bis(2,2,2-trifluoroethoxy)butane?
The IUPAC name of 3-methyl-2,2-bis(2,2,2-trifluoroethoxy)butane (CID 138709904) is 3-methyl-2,2-bis(2,2,2-trifluoroethoxy)butane.
What is the SMILES notation for 3-methyl-2,2-bis(2,2,2-trifluoroethoxy)butane?
The canonical SMILES for 3-methyl-2,2-bis(2,2,2-trifluoroethoxy)butane is CC(C)C(C)(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of 3-methyl-2,2-bis(2,2,2-trifluoroethoxy)butane?
The InChIKey is FLNKEKXABINAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6O2/c1-6(2)7(3,16-4-8(10,11)12)17-5-9(13,14)15/h6H,4-5H2,1-3H3.
What are the key properties of 3-methyl-2,2-bis(2,2,2-trifluoroethoxy)butane?
3-methyl-2,2-bis(2,2,2-trifluoroethoxy)butane has a molecular weight of 268.20 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,2-bis(2,2,2-trifluoroethoxy)butane is sourced from PubChem (CID 138709904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).