3-bromo-4-chloro-2,2-difluorobutanal

C4H4BrClF2O — CID 54079918

IUPAC3-bromo-4-chloro-2,2-difluorobutanal
SMILESO=CC(F)(F)C(Br)CCl
InChIInChI=1S/C4H4BrClF2O/c5-3(1-6)4(7,8)2-9/h2-3H,1H2
InChIKeyZNECBOOLTAUTFY-UHFFFAOYSA-N
MW221.43 g/mol
LogP1.82
Rot. Bonds3

About 3-bromo-4-chloro-2,2-difluorobutanal

3-bromo-4-chloro-2,2-difluorobutanal (PubChem CID 54079918) has the molecular formula C4H4BrClF2O and a molecular weight of 221.43 g/mol. Its IUPAC name is 3-bromo-4-chloro-2,2-difluorobutanal.

Molecular Properties

Compound Name3-bromo-4-chloro-2,2-difluorobutanal
PubChem CID54079918
Molecular FormulaC4H4BrClF2O
Molecular Weight221.43 g/mol
Exact Mass219.91
IUPAC Name3-bromo-4-chloro-2,2-difluorobutanal
SMILESO=CC(F)(F)C(Br)CCl
InChIInChI=1S/C4H4BrClF2O/c5-3(1-6)4(7,8)2-9/h2-3H,1H2
InChIKeyZNECBOOLTAUTFY-UHFFFAOYSA-N
XLogP1.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.43
LogP ≤ 51.82
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-2,2-difluorobutanal?
The IUPAC name of 3-bromo-4-chloro-2,2-difluorobutanal (CID 54079918) is 3-bromo-4-chloro-2,2-difluorobutanal.
What is the SMILES notation for 3-bromo-4-chloro-2,2-difluorobutanal?
The canonical SMILES for 3-bromo-4-chloro-2,2-difluorobutanal is O=CC(F)(F)C(Br)CCl.
What is the InChIKey of 3-bromo-4-chloro-2,2-difluorobutanal?
The InChIKey is ZNECBOOLTAUTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrClF2O/c5-3(1-6)4(7,8)2-9/h2-3H,1H2.
What are the key properties of 3-bromo-4-chloro-2,2-difluorobutanal?
3-bromo-4-chloro-2,2-difluorobutanal has a molecular weight of 221.43 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-2,2-difluorobutanal is sourced from PubChem (CID 54079918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).