2,2,2-trichloroacetaldehyde;1,1,1-trifluoropropan-2-one

C5H4Cl3F3O2 — CID 158985290

IUPAC2,2,2-trichloroacetaldehyde;1,1,1-trifluoropropan-2-one
SMILESCC(=O)C(F)(F)F.O=CC(Cl)(Cl)Cl
InChIInChI=1S/C3H3F3O.C2HCl3O/c1-2(7)3(4,5)6;3-2(4,5)1-6/h1H3;1H
InChIKeyJPMPKSZNTLQOKR-UHFFFAOYSA-N
MW259.44 g/mol
LogP2.69
Rot. Bonds

About 2,2,2-trichloroacetaldehyde;1,1,1-trifluoropropan-2-one

2,2,2-trichloroacetaldehyde;1,1,1-trifluoropropan-2-one (PubChem CID 158985290) has the molecular formula C5H4Cl3F3O2 and a molecular weight of 259.44 g/mol. Its IUPAC name is 2,2,2-trichloroacetaldehyde;1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name2,2,2-trichloroacetaldehyde;1,1,1-trifluoropropan-2-one
PubChem CID158985290
Molecular FormulaC5H4Cl3F3O2
Molecular Weight259.44 g/mol
Exact Mass257.92
IUPAC Name2,2,2-trichloroacetaldehyde;1,1,1-trifluoropropan-2-one
SMILESCC(=O)C(F)(F)F.O=CC(Cl)(Cl)Cl
InChIInChI=1S/C3H3F3O.C2HCl3O/c1-2(7)3(4,5)6;3-2(4,5)1-6/h1H3;1H
InChIKeyJPMPKSZNTLQOKR-UHFFFAOYSA-N
XLogP2.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroacetaldehyde;1,1,1-trifluoropropan-2-one?
The IUPAC name of 2,2,2-trichloroacetaldehyde;1,1,1-trifluoropropan-2-one (CID 158985290) is 2,2,2-trichloroacetaldehyde;1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 2,2,2-trichloroacetaldehyde;1,1,1-trifluoropropan-2-one?
The canonical SMILES for 2,2,2-trichloroacetaldehyde;1,1,1-trifluoropropan-2-one is CC(=O)C(F)(F)F.O=CC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroacetaldehyde;1,1,1-trifluoropropan-2-one?
The InChIKey is JPMPKSZNTLQOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F3O.C2HCl3O/c1-2(7)3(4,5)6;3-2(4,5)1-6/h1H3;1H.
What are the key properties of 2,2,2-trichloroacetaldehyde;1,1,1-trifluoropropan-2-one?
2,2,2-trichloroacetaldehyde;1,1,1-trifluoropropan-2-one has a molecular weight of 259.44 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroacetaldehyde;1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 158985290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).