4-(1,1-difluoroethyl)oxane-4-carbaldehyde

C8H12F2O2 — CID 84767537

IUPAC4-(1,1-difluoroethyl)oxane-4-carbaldehyde
SMILESCC(F)(F)C1(C=O)CCOCC1
InChIInChI=1S/C8H12F2O2/c1-7(9,10)8(6-11)2-4-12-5-3-8/h6H,2-5H2,1H3
InChIKeyWJTFTHFBGMDXSO-UHFFFAOYSA-N
MW178.18 g/mol
LogP1.64
Rot. Bonds2

About 4-(1,1-difluoroethyl)oxane-4-carbaldehyde

4-(1,1-difluoroethyl)oxane-4-carbaldehyde (PubChem CID 84767537) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)oxane-4-carbaldehyde.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)oxane-4-carbaldehyde
PubChem CID84767537
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name4-(1,1-difluoroethyl)oxane-4-carbaldehyde
SMILESCC(F)(F)C1(C=O)CCOCC1
InChIInChI=1S/C8H12F2O2/c1-7(9,10)8(6-11)2-4-12-5-3-8/h6H,2-5H2,1H3
InChIKeyWJTFTHFBGMDXSO-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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-Methyloxane-4-carbaldehyde
CID 20592388
4-(Fluoromethyl)oxane-4-carbaldehyde
CID 84762935
4-(Difluoromethyl)oxane-4-carbaldehyde
CID 84764730
4-Ethyloxane-4-carbonyl fluoride
CID 169923840
4-(2-Fluoropropan-2-yl)oxane-4-carbaldehyde
CID 84766671
Methyl 3,3-difluoro-4-methyloxane-4-carboxylate
CID 84773055
Methyl 4-ethyl-3,3-difluorooxane-4-carboxylate
CID 84780083
4-(2,2,2-Trifluoroethyl)oxane-4-carbaldehyde
CID 126997327
4-(2-Fluoroethyl)oxane-4-carbaldehyde
CID 126998004
4-(2,2-Difluoroethyl)oxane-4-carbaldehyde
CID 130646797
Methyl 4-(difluoromethyl)oxane-4-carboxylate
CID 165487505
4-(2,2-Difluoropropyl)oxane-4-carbaldehyde
CID 165604561

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)oxane-4-carbaldehyde?
The IUPAC name of 4-(1,1-difluoroethyl)oxane-4-carbaldehyde (CID 84767537) is 4-(1,1-difluoroethyl)oxane-4-carbaldehyde.
What is the SMILES notation for 4-(1,1-difluoroethyl)oxane-4-carbaldehyde?
The canonical SMILES for 4-(1,1-difluoroethyl)oxane-4-carbaldehyde is CC(F)(F)C1(C=O)CCOCC1.
What is the InChIKey of 4-(1,1-difluoroethyl)oxane-4-carbaldehyde?
The InChIKey is WJTFTHFBGMDXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2/c1-7(9,10)8(6-11)2-4-12-5-3-8/h6H,2-5H2,1H3.
What are the key properties of 4-(1,1-difluoroethyl)oxane-4-carbaldehyde?
4-(1,1-difluoroethyl)oxane-4-carbaldehyde has a molecular weight of 178.18 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)oxane-4-carbaldehyde is sourced from PubChem (CID 84767537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).