3,4-dichloro-4-ethoxy-1,1,1-trifluorobutan-2-one

C6H7Cl2F3O2 — CID 14274190

IUPAC3,4-dichloro-4-ethoxy-1,1,1-trifluorobutan-2-one
SMILESCCOC(Cl)C(Cl)C(=O)C(F)(F)F
InChIInChI=1S/C6H7Cl2F3O2/c1-2-13-5(8)3(7)4(12)6(9,10)11/h3,5H,2H2,1H3
InChIKeyVSMVBSNMJUHIDX-UHFFFAOYSA-N
MW239.02 g/mol
LogP2.33
Rot. Bonds4

About 3,4-dichloro-4-ethoxy-1,1,1-trifluorobutan-2-one

3,4-dichloro-4-ethoxy-1,1,1-trifluorobutan-2-one (PubChem CID 14274190) has the molecular formula C6H7Cl2F3O2 and a molecular weight of 239.02 g/mol. Its IUPAC name is 3,4-dichloro-4-ethoxy-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name3,4-dichloro-4-ethoxy-1,1,1-trifluorobutan-2-one
PubChem CID14274190
Molecular FormulaC6H7Cl2F3O2
Molecular Weight239.02 g/mol
Exact Mass237.98
IUPAC Name3,4-dichloro-4-ethoxy-1,1,1-trifluorobutan-2-one
SMILESCCOC(Cl)C(Cl)C(=O)C(F)(F)F
InChIInChI=1S/C6H7Cl2F3O2/c1-2-13-5(8)3(7)4(12)6(9,10)11/h3,5H,2H2,1H3
InChIKeyVSMVBSNMJUHIDX-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.02
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-4-ethoxy-1,1,1-trifluorobutan-2-one?
The IUPAC name of 3,4-dichloro-4-ethoxy-1,1,1-trifluorobutan-2-one (CID 14274190) is 3,4-dichloro-4-ethoxy-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 3,4-dichloro-4-ethoxy-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 3,4-dichloro-4-ethoxy-1,1,1-trifluorobutan-2-one is CCOC(Cl)C(Cl)C(=O)C(F)(F)F.
What is the InChIKey of 3,4-dichloro-4-ethoxy-1,1,1-trifluorobutan-2-one?
The InChIKey is VSMVBSNMJUHIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl2F3O2/c1-2-13-5(8)3(7)4(12)6(9,10)11/h3,5H,2H2,1H3.
What are the key properties of 3,4-dichloro-4-ethoxy-1,1,1-trifluorobutan-2-one?
3,4-dichloro-4-ethoxy-1,1,1-trifluorobutan-2-one has a molecular weight of 239.02 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-4-ethoxy-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 14274190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).