1,1-diethoxy-4,4,4-trifluorobutan-2-one

C8H13F3O3 — CID 87059053

IUPAC1,1-diethoxy-4,4,4-trifluorobutan-2-one
SMILESCCOC(OCC)C(=O)CC(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-3-13-7(14-4-2)6(12)5-8(9,10)11/h7H,3-5H2,1-2H3
InChIKeyVOJWHAZEFHDRFV-UHFFFAOYSA-N
MW214.18 g/mol
LogP1.91
Rot. Bonds6

About 1,1-diethoxy-4,4,4-trifluorobutan-2-one

1,1-diethoxy-4,4,4-trifluorobutan-2-one (PubChem CID 87059053) has the molecular formula C8H13F3O3 and a molecular weight of 214.18 g/mol. Its IUPAC name is 1,1-diethoxy-4,4,4-trifluorobutan-2-one.

Molecular Properties

Compound Name1,1-diethoxy-4,4,4-trifluorobutan-2-one
PubChem CID87059053
Molecular FormulaC8H13F3O3
Molecular Weight214.18 g/mol
Exact Mass214.08
IUPAC Name1,1-diethoxy-4,4,4-trifluorobutan-2-one
SMILESCCOC(OCC)C(=O)CC(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-3-13-7(14-4-2)6(12)5-8(9,10)11/h7H,3-5H2,1-2H3
InChIKeyVOJWHAZEFHDRFV-UHFFFAOYSA-N
XLogP1.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 51.91
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-diethoxy-4,4,4-trifluorobutan-2-one?
The IUPAC name of 1,1-diethoxy-4,4,4-trifluorobutan-2-one (CID 87059053) is 1,1-diethoxy-4,4,4-trifluorobutan-2-one.
What is the SMILES notation for 1,1-diethoxy-4,4,4-trifluorobutan-2-one?
The canonical SMILES for 1,1-diethoxy-4,4,4-trifluorobutan-2-one is CCOC(OCC)C(=O)CC(F)(F)F.
What is the InChIKey of 1,1-diethoxy-4,4,4-trifluorobutan-2-one?
The InChIKey is VOJWHAZEFHDRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O3/c1-3-13-7(14-4-2)6(12)5-8(9,10)11/h7H,3-5H2,1-2H3.
What are the key properties of 1,1-diethoxy-4,4,4-trifluorobutan-2-one?
1,1-diethoxy-4,4,4-trifluorobutan-2-one has a molecular weight of 214.18 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-4,4,4-trifluorobutan-2-one is sourced from PubChem (CID 87059053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).