4-(2,2-difluoroethyl)oxane-4-carbaldehyde

C8H12F2O2 — CID 130646797

IUPAC4-(2,2-difluoroethyl)oxane-4-carbaldehyde
SMILESO=CC1(CC(F)F)CCOCC1
InChIInChI=1S/C8H12F2O2/c9-7(10)5-8(6-11)1-3-12-4-2-8/h6-7H,1-5H2
InChIKeyOVQJDWQSPYIHID-UHFFFAOYSA-N
MW178.18 g/mol
LogP1.64
Rot. Bonds3

About 4-(2,2-difluoroethyl)oxane-4-carbaldehyde

4-(2,2-difluoroethyl)oxane-4-carbaldehyde (PubChem CID 130646797) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)oxane-4-carbaldehyde.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)oxane-4-carbaldehyde
PubChem CID130646797
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name4-(2,2-difluoroethyl)oxane-4-carbaldehyde
SMILESO=CC1(CC(F)F)CCOCC1
InChIInChI=1S/C8H12F2O2/c9-7(10)5-8(6-11)1-3-12-4-2-8/h6-7H,1-5H2
InChIKeyOVQJDWQSPYIHID-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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Related Compounds

4-(Fluoromethyl)oxane-4-carbaldehyde
CID 84762935
4-(Difluoromethyl)oxane-4-carbaldehyde
CID 84764730
4-Fluorotetrahydro-2H-pyran-4-carbaldehyde
CID 70701120
4-Ethyloxane-4-carbonyl fluoride
CID 169923840
4-(2-Fluoropropan-2-yl)oxane-4-carbaldehyde
CID 84766671
4-(1,1-Difluoroethyl)oxane-4-carbaldehyde
CID 84767537
4-(2,2,2-Trifluoroethyl)oxane-4-carbaldehyde
CID 126997327
4-(2-Fluoroethyl)oxane-4-carbaldehyde
CID 126998004
4-(3-Fluoropropyl)oxane-4-carbaldehyde
CID 165571147
4-(2,2-Difluoropropyl)oxane-4-carbaldehyde
CID 165604561
2,2,2-Trifluoro-1-(4-methyloxan-4-yl)ethan-1-one
CID 165676163
2,2-Difluoro-1-(4-methyloxan-4-yl)ethan-1-one
CID 165840486

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)oxane-4-carbaldehyde?
The IUPAC name of 4-(2,2-difluoroethyl)oxane-4-carbaldehyde (CID 130646797) is 4-(2,2-difluoroethyl)oxane-4-carbaldehyde.
What is the SMILES notation for 4-(2,2-difluoroethyl)oxane-4-carbaldehyde?
The canonical SMILES for 4-(2,2-difluoroethyl)oxane-4-carbaldehyde is O=CC1(CC(F)F)CCOCC1.
What is the InChIKey of 4-(2,2-difluoroethyl)oxane-4-carbaldehyde?
The InChIKey is OVQJDWQSPYIHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2/c9-7(10)5-8(6-11)1-3-12-4-2-8/h6-7H,1-5H2.
What are the key properties of 4-(2,2-difluoroethyl)oxane-4-carbaldehyde?
4-(2,2-difluoroethyl)oxane-4-carbaldehyde 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 4-(2,2-difluoroethyl)oxane-4-carbaldehyde is sourced from PubChem (CID 130646797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).