3,3-difluoro-1-methylcyclobutane-1-carbaldehyde

C6H8F2O — CID 58564875

IUPAC3,3-difluoro-1-methylcyclobutane-1-carbaldehyde
SMILESCC1(C=O)CC(F)(F)C1
InChIInChI=1S/C6H8F2O/c1-5(4-9)2-6(7,8)3-5/h4H,2-3H2,1H3
InChIKeyZSJAEAFPPGHODU-UHFFFAOYSA-N
MW134.12 g/mol
LogP1.62
Rot. Bonds1

About 3,3-difluoro-1-methylcyclobutane-1-carbaldehyde

3,3-difluoro-1-methylcyclobutane-1-carbaldehyde (PubChem CID 58564875) has the molecular formula C6H8F2O and a molecular weight of 134.12 g/mol. Its IUPAC name is 3,3-difluoro-1-methylcyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name3,3-difluoro-1-methylcyclobutane-1-carbaldehyde
PubChem CID58564875
Molecular FormulaC6H8F2O
Molecular Weight134.12 g/mol
Exact Mass134.05
IUPAC Name3,3-difluoro-1-methylcyclobutane-1-carbaldehyde
SMILESCC1(C=O)CC(F)(F)C1
InChIInChI=1S/C6H8F2O/c1-5(4-9)2-6(7,8)3-5/h4H,2-3H2,1H3
InChIKeyZSJAEAFPPGHODU-UHFFFAOYSA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.12
LogP ≤ 51.62
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 3,3-difluoro-1-methylcyclobutane-1-carbaldehyde?
The IUPAC name of 3,3-difluoro-1-methylcyclobutane-1-carbaldehyde (CID 58564875) is 3,3-difluoro-1-methylcyclobutane-1-carbaldehyde.
What is the SMILES notation for 3,3-difluoro-1-methylcyclobutane-1-carbaldehyde?
The canonical SMILES for 3,3-difluoro-1-methylcyclobutane-1-carbaldehyde is CC1(C=O)CC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-methylcyclobutane-1-carbaldehyde?
The InChIKey is ZSJAEAFPPGHODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O/c1-5(4-9)2-6(7,8)3-5/h4H,2-3H2,1H3.
What are the key properties of 3,3-difluoro-1-methylcyclobutane-1-carbaldehyde?
3,3-difluoro-1-methylcyclobutane-1-carbaldehyde has a molecular weight of 134.12 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-methylcyclobutane-1-carbaldehyde is sourced from PubChem (CID 58564875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).