2,2-difluoro-3-(oxan-4-yl)propanal

C8H12F2O2 — CID 105437313

IUPAC2,2-difluoro-3-(oxan-4-yl)propanal
SMILESO=CC(F)(F)CC1CCOCC1
InChIInChI=1S/C8H12F2O2/c9-8(10,6-11)5-7-1-3-12-4-2-7/h6-7H,1-5H2
InChIKeyYJADSRMLXQXZGT-UHFFFAOYSA-N
MW178.18 g/mol
LogP1.64
Rot. Bonds3

About 2,2-difluoro-3-(oxan-4-yl)propanal

2,2-difluoro-3-(oxan-4-yl)propanal (PubChem CID 105437313) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is 2,2-difluoro-3-(oxan-4-yl)propanal.

Molecular Properties

Compound Name2,2-difluoro-3-(oxan-4-yl)propanal
PubChem CID105437313
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name2,2-difluoro-3-(oxan-4-yl)propanal
SMILESO=CC(F)(F)CC1CCOCC1
InChIInChI=1S/C8H12F2O2/c9-8(10,6-11)5-7-1-3-12-4-2-7/h6-7H,1-5H2
InChIKeyYJADSRMLXQXZGT-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-difluoro-3-(oxan-4-yl)propanal?
The IUPAC name of 2,2-difluoro-3-(oxan-4-yl)propanal (CID 105437313) is 2,2-difluoro-3-(oxan-4-yl)propanal.
What is the SMILES notation for 2,2-difluoro-3-(oxan-4-yl)propanal?
The canonical SMILES for 2,2-difluoro-3-(oxan-4-yl)propanal is O=CC(F)(F)CC1CCOCC1.
What is the InChIKey of 2,2-difluoro-3-(oxan-4-yl)propanal?
The InChIKey is YJADSRMLXQXZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2/c9-8(10,6-11)5-7-1-3-12-4-2-7/h6-7H,1-5H2.
What are the key properties of 2,2-difluoro-3-(oxan-4-yl)propanal?
2,2-difluoro-3-(oxan-4-yl)propanal has a molecular weight of 178.18 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(oxan-4-yl)propanal is sourced from PubChem (CID 105437313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).