4-chloro-4,4-difluorobutanal

C4H5ClF2O — CID 54498850

IUPAC4-chloro-4,4-difluorobutanal
SMILESO=CCCC(F)(F)Cl
InChIInChI=1S/C4H5ClF2O/c5-4(6,7)2-1-3-8/h3H,1-2H2
InChIKeyBHHRAXORYILFRX-UHFFFAOYSA-N
MW142.53 g/mol
LogP1.80
Rot. Bonds3

About 4-chloro-4,4-difluorobutanal

4-chloro-4,4-difluorobutanal (PubChem CID 54498850) has the molecular formula C4H5ClF2O and a molecular weight of 142.53 g/mol. Its IUPAC name is 4-chloro-4,4-difluorobutanal.

Molecular Properties

Compound Name4-chloro-4,4-difluorobutanal
PubChem CID54498850
Molecular FormulaC4H5ClF2O
Molecular Weight142.53 g/mol
Exact Mass142.00
IUPAC Name4-chloro-4,4-difluorobutanal
SMILESO=CCCC(F)(F)Cl
InChIInChI=1S/C4H5ClF2O/c5-4(6,7)2-1-3-8/h3H,1-2H2
InChIKeyBHHRAXORYILFRX-UHFFFAOYSA-N
XLogP1.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.53
LogP ≤ 51.80
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 4-chloro-4,4-difluorobutanal?
The IUPAC name of 4-chloro-4,4-difluorobutanal (CID 54498850) is 4-chloro-4,4-difluorobutanal.
What is the SMILES notation for 4-chloro-4,4-difluorobutanal?
The canonical SMILES for 4-chloro-4,4-difluorobutanal is O=CCCC(F)(F)Cl.
What is the InChIKey of 4-chloro-4,4-difluorobutanal?
The InChIKey is BHHRAXORYILFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClF2O/c5-4(6,7)2-1-3-8/h3H,1-2H2.
What are the key properties of 4-chloro-4,4-difluorobutanal?
4-chloro-4,4-difluorobutanal has a molecular weight of 142.53 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4,4-difluorobutanal is sourced from PubChem (CID 54498850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).