2,2-dichloro-4,4-difluoro-3-oxohexanal

C6H6Cl2F2O2 — CID 134229742

IUPAC2,2-dichloro-4,4-difluoro-3-oxohexanal
SMILESCCC(F)(F)C(=O)C(Cl)(Cl)C=O
InChIInChI=1S/C6H6Cl2F2O2/c1-2-6(9,10)4(12)5(7,8)3-11/h3H,2H2,1H3
InChIKeyCIFNKJZYSHGMJB-UHFFFAOYSA-N
MW219.01 g/mol
LogP1.97
Rot. Bonds4

About 2,2-dichloro-4,4-difluoro-3-oxohexanal

2,2-dichloro-4,4-difluoro-3-oxohexanal (PubChem CID 134229742) has the molecular formula C6H6Cl2F2O2 and a molecular weight of 219.01 g/mol. Its IUPAC name is 2,2-dichloro-4,4-difluoro-3-oxohexanal.

Molecular Properties

Compound Name2,2-dichloro-4,4-difluoro-3-oxohexanal
PubChem CID134229742
Molecular FormulaC6H6Cl2F2O2
Molecular Weight219.01 g/mol
Exact Mass217.97
IUPAC Name2,2-dichloro-4,4-difluoro-3-oxohexanal
SMILESCCC(F)(F)C(=O)C(Cl)(Cl)C=O
InChIInChI=1S/C6H6Cl2F2O2/c1-2-6(9,10)4(12)5(7,8)3-11/h3H,2H2,1H3
InChIKeyCIFNKJZYSHGMJB-UHFFFAOYSA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.01
LogP ≤ 51.97
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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-4,4-difluoro-3-oxohexanal?
The IUPAC name of 2,2-dichloro-4,4-difluoro-3-oxohexanal (CID 134229742) is 2,2-dichloro-4,4-difluoro-3-oxohexanal.
What is the SMILES notation for 2,2-dichloro-4,4-difluoro-3-oxohexanal?
The canonical SMILES for 2,2-dichloro-4,4-difluoro-3-oxohexanal is CCC(F)(F)C(=O)C(Cl)(Cl)C=O.
What is the InChIKey of 2,2-dichloro-4,4-difluoro-3-oxohexanal?
The InChIKey is CIFNKJZYSHGMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2F2O2/c1-2-6(9,10)4(12)5(7,8)3-11/h3H,2H2,1H3.
What are the key properties of 2,2-dichloro-4,4-difluoro-3-oxohexanal?
2,2-dichloro-4,4-difluoro-3-oxohexanal has a molecular weight of 219.01 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-4,4-difluoro-3-oxohexanal is sourced from PubChem (CID 134229742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).