2-chloro-4,4-difluoro-3-oxohexanal

C6H7ClF2O2 — CID 134229744

IUPAC2-chloro-4,4-difluoro-3-oxohexanal
SMILESCCC(F)(F)C(=O)C(Cl)C=O
InChIInChI=1S/C6H7ClF2O2/c1-2-6(8,9)5(11)4(7)3-10/h3-4H,2H2,1H3
InChIKeyIOIFPKNXVKISLG-UHFFFAOYSA-N
MW184.57 g/mol
LogP1.41
Rot. Bonds4

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

2-chloro-4,4-difluoro-3-oxohexanal (PubChem CID 134229744) has the molecular formula C6H7ClF2O2 and a molecular weight of 184.57 g/mol. Its IUPAC name is 2-chloro-4,4-difluoro-3-oxohexanal.

Molecular Properties

Compound Name2-chloro-4,4-difluoro-3-oxohexanal
PubChem CID134229744
Molecular FormulaC6H7ClF2O2
Molecular Weight184.57 g/mol
Exact Mass184.01
IUPAC Name2-chloro-4,4-difluoro-3-oxohexanal
SMILESCCC(F)(F)C(=O)C(Cl)C=O
InChIInChI=1S/C6H7ClF2O2/c1-2-6(8,9)5(11)4(7)3-10/h3-4H,2H2,1H3
InChIKeyIOIFPKNXVKISLG-UHFFFAOYSA-N
XLogP1.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.57
LogP ≤ 51.41
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-chloro-4,4-difluoro-3-oxohexanal?
The IUPAC name of 2-chloro-4,4-difluoro-3-oxohexanal (CID 134229744) is 2-chloro-4,4-difluoro-3-oxohexanal.
What is the SMILES notation for 2-chloro-4,4-difluoro-3-oxohexanal?
The canonical SMILES for 2-chloro-4,4-difluoro-3-oxohexanal is CCC(F)(F)C(=O)C(Cl)C=O.
What is the InChIKey of 2-chloro-4,4-difluoro-3-oxohexanal?
The InChIKey is IOIFPKNXVKISLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClF2O2/c1-2-6(8,9)5(11)4(7)3-10/h3-4H,2H2,1H3.
What are the key properties of 2-chloro-4,4-difluoro-3-oxohexanal?
2-chloro-4,4-difluoro-3-oxohexanal has a molecular weight of 184.57 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,4-difluoro-3-oxohexanal is sourced from PubChem (CID 134229744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).