4,4-difluoro-2,2-dimethylbutanal

C6H10F2O — CID 122240267

IUPAC4,4-difluoro-2,2-dimethylbutanal
SMILESCC(C)(C=O)CC(F)F
InChIInChI=1S/C6H10F2O/c1-6(2,4-9)3-5(7)8/h4-5H,3H2,1-2H3
InChIKeyVKVGHFBQHZFJPE-UHFFFAOYSA-N
MW136.14 g/mol
LogP1.87
Rot. Bonds3

About 4,4-difluoro-2,2-dimethylbutanal

4,4-difluoro-2,2-dimethylbutanal (PubChem CID 122240267) has the molecular formula C6H10F2O and a molecular weight of 136.14 g/mol. Its IUPAC name is 4,4-difluoro-2,2-dimethylbutanal.

Molecular Properties

Compound Name4,4-difluoro-2,2-dimethylbutanal
PubChem CID122240267
Molecular FormulaC6H10F2O
Molecular Weight136.14 g/mol
Exact Mass136.07
IUPAC Name4,4-difluoro-2,2-dimethylbutanal
SMILESCC(C)(C=O)CC(F)F
InChIInChI=1S/C6H10F2O/c1-6(2,4-9)3-5(7)8/h4-5H,3H2,1-2H3
InChIKeyVKVGHFBQHZFJPE-UHFFFAOYSA-N
XLogP1.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.14
LogP ≤ 51.87
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 4,4-difluoro-2,2-dimethylbutanal?
The IUPAC name of 4,4-difluoro-2,2-dimethylbutanal (CID 122240267) is 4,4-difluoro-2,2-dimethylbutanal.
What is the SMILES notation for 4,4-difluoro-2,2-dimethylbutanal?
The canonical SMILES for 4,4-difluoro-2,2-dimethylbutanal is CC(C)(C=O)CC(F)F.
What is the InChIKey of 4,4-difluoro-2,2-dimethylbutanal?
The InChIKey is VKVGHFBQHZFJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2O/c1-6(2,4-9)3-5(7)8/h4-5H,3H2,1-2H3.
What are the key properties of 4,4-difluoro-2,2-dimethylbutanal?
4,4-difluoro-2,2-dimethylbutanal has a molecular weight of 136.14 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2,2-dimethylbutanal is sourced from PubChem (CID 122240267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).