3,4-dichloro-2,2-difluorobutanal

C4H4Cl2F2O — CID 54358231

IUPAC3,4-dichloro-2,2-difluorobutanal
SMILESO=CC(F)(F)C(Cl)CCl
InChIInChI=1S/C4H4Cl2F2O/c5-1-3(6)4(7,8)2-9/h2-3H,1H2
InChIKeyFZCBHZYQHSCBOL-UHFFFAOYSA-N
MW176.98 g/mol
LogP1.67
Rot. Bonds3

About 3,4-dichloro-2,2-difluorobutanal

3,4-dichloro-2,2-difluorobutanal (PubChem CID 54358231) has the molecular formula C4H4Cl2F2O and a molecular weight of 176.98 g/mol. Its IUPAC name is 3,4-dichloro-2,2-difluorobutanal.

Molecular Properties

Compound Name3,4-dichloro-2,2-difluorobutanal
PubChem CID54358231
Molecular FormulaC4H4Cl2F2O
Molecular Weight176.98 g/mol
Exact Mass175.96
IUPAC Name3,4-dichloro-2,2-difluorobutanal
SMILESO=CC(F)(F)C(Cl)CCl
InChIInChI=1S/C4H4Cl2F2O/c5-1-3(6)4(7,8)2-9/h2-3H,1H2
InChIKeyFZCBHZYQHSCBOL-UHFFFAOYSA-N
XLogP1.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.98
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,4-dichloro-2,2-difluorobutanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-2,2-difluorobutanal?
The IUPAC name of 3,4-dichloro-2,2-difluorobutanal (CID 54358231) is 3,4-dichloro-2,2-difluorobutanal.
What is the SMILES notation for 3,4-dichloro-2,2-difluorobutanal?
The canonical SMILES for 3,4-dichloro-2,2-difluorobutanal is O=CC(F)(F)C(Cl)CCl.
What is the InChIKey of 3,4-dichloro-2,2-difluorobutanal?
The InChIKey is FZCBHZYQHSCBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl2F2O/c5-1-3(6)4(7,8)2-9/h2-3H,1H2.
What are the key properties of 3,4-dichloro-2,2-difluorobutanal?
3,4-dichloro-2,2-difluorobutanal has a molecular weight of 176.98 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-2,2-difluorobutanal is sourced from PubChem (CID 54358231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).