3,3-diethoxy-1,1,1-trifluoro-2-methylpropane

C8H15F3O2 — CID 13134820

IUPAC3,3-diethoxy-1,1,1-trifluoro-2-methylpropane
SMILESCCOC(OCC)C(C)C(F)(F)F
InChIInChI=1S/C8H15F3O2/c1-4-12-7(13-5-2)6(3)8(9,10)11/h6-7H,4-5H2,1-3H3
InChIKeyKCQDBBUBCXWVAO-UHFFFAOYSA-N
MW200.20 g/mol
LogP2.58
Rot. Bonds5

About 3,3-diethoxy-1,1,1-trifluoro-2-methylpropane

3,3-diethoxy-1,1,1-trifluoro-2-methylpropane (PubChem CID 13134820) has the molecular formula C8H15F3O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 3,3-diethoxy-1,1,1-trifluoro-2-methylpropane.

Molecular Properties

Compound Name3,3-diethoxy-1,1,1-trifluoro-2-methylpropane
PubChem CID13134820
Molecular FormulaC8H15F3O2
Molecular Weight200.20 g/mol
Exact Mass200.10
IUPAC Name3,3-diethoxy-1,1,1-trifluoro-2-methylpropane
SMILESCCOC(OCC)C(C)C(F)(F)F
InChIInChI=1S/C8H15F3O2/c1-4-12-7(13-5-2)6(3)8(9,10)11/h6-7H,4-5H2,1-3H3
InChIKeyKCQDBBUBCXWVAO-UHFFFAOYSA-N
XLogP2.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 52.58
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 3,3-diethoxy-1,1,1-trifluoro-2-methylpropane?
The IUPAC name of 3,3-diethoxy-1,1,1-trifluoro-2-methylpropane (CID 13134820) is 3,3-diethoxy-1,1,1-trifluoro-2-methylpropane.
What is the SMILES notation for 3,3-diethoxy-1,1,1-trifluoro-2-methylpropane?
The canonical SMILES for 3,3-diethoxy-1,1,1-trifluoro-2-methylpropane is CCOC(OCC)C(C)C(F)(F)F.
What is the InChIKey of 3,3-diethoxy-1,1,1-trifluoro-2-methylpropane?
The InChIKey is KCQDBBUBCXWVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3O2/c1-4-12-7(13-5-2)6(3)8(9,10)11/h6-7H,4-5H2,1-3H3.
What are the key properties of 3,3-diethoxy-1,1,1-trifluoro-2-methylpropane?
3,3-diethoxy-1,1,1-trifluoro-2-methylpropane has a molecular weight of 200.20 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxy-1,1,1-trifluoro-2-methylpropane is sourced from PubChem (CID 13134820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).