2,2-difluorobutanal

C4H6F2O — CID 14422750

IUPAC2,2-difluorobutanal
SMILESCCC(F)(F)C=O
InChIInChI=1S/C4H6F2O/c1-2-4(5,6)3-7/h3H,2H2,1H3
InChIKeyCJOXVLREMABKOM-UHFFFAOYSA-N
MW108.09 g/mol
LogP1.23
Rot. Bonds2

About 2,2-difluorobutanal

2,2-difluorobutanal (PubChem CID 14422750) has the molecular formula C4H6F2O and a molecular weight of 108.09 g/mol. Its IUPAC name is 2,2-difluorobutanal.

Molecular Properties

Compound Name2,2-difluorobutanal
PubChem CID14422750
Molecular FormulaC4H6F2O
Molecular Weight108.09 g/mol
Exact Mass108.04
IUPAC Name2,2-difluorobutanal
SMILESCCC(F)(F)C=O
InChIInChI=1S/C4H6F2O/c1-2-4(5,6)3-7/h3H,2H2,1H3
InChIKeyCJOXVLREMABKOM-UHFFFAOYSA-N
XLogP1.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.09
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluorobutanal?
The IUPAC name of 2,2-difluorobutanal (CID 14422750) is 2,2-difluorobutanal.
What is the SMILES notation for 2,2-difluorobutanal?
The canonical SMILES for 2,2-difluorobutanal is CCC(F)(F)C=O.
What is the InChIKey of 2,2-difluorobutanal?
The InChIKey is CJOXVLREMABKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F2O/c1-2-4(5,6)3-7/h3H,2H2,1H3.
What are the key properties of 2,2-difluorobutanal?
2,2-difluorobutanal has a molecular weight of 108.09 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluorobutanal is sourced from PubChem (CID 14422750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).