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

C8H12F2O2 — CID 105437312

IUPAC2,2-difluoro-3-(oxan-3-yl)propanal
SMILESO=CC(F)(F)CC1CCCOC1
InChIInChI=1S/C8H12F2O2/c9-8(10,6-11)4-7-2-1-3-12-5-7/h6-7H,1-5H2
InChIKeyKJECGUVBMQGYRN-UHFFFAOYSA-N
MW178.18 g/mol
LogP1.64
Rot. Bonds3

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

2,2-difluoro-3-(oxan-3-yl)propanal (PubChem CID 105437312) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is 2,2-difluoro-3-(oxan-3-yl)propanal.

Molecular Properties

Compound Name2,2-difluoro-3-(oxan-3-yl)propanal
PubChem CID105437312
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name2,2-difluoro-3-(oxan-3-yl)propanal
SMILESO=CC(F)(F)CC1CCCOC1
InChIInChI=1S/C8H12F2O2/c9-8(10,6-11)4-7-2-1-3-12-5-7/h6-7H,1-5H2
InChIKeyKJECGUVBMQGYRN-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

Tetrahydro-2H-pyran-3-propanal
CID 15676001
4-((2,2-Difluoroethoxy)methyl)cyclohexanone
CID 57949033
2-(1,1,2-Trifluoroethyl)oxane-4-carbaldehyde
CID 118366695
2-(2,2,2-Trifluoroethyl)oxane-4-carbaldehyde
CID 118366698
2-(1,2,2-Trifluoroethyl)oxane-4-carbaldehyde
CID 118366700
4-((2,2,2-Trifluoroethoxy)methyl)cyclohexan-1-one
CID 118963010
3-[2-(2,2,2-Trifluoroethyl)oxan-4-yl]propanal
CID 138547114
5-(2,2,3,3,3-Pentafluoropropyl)oxan-2-one
CID 170023529
4,4,4-Trifluoro-1-(oxan-4-yl)butan-2-one
CID 62620443
2-Fluoro-3-(oxan-3-yl)propanal
CID 105431409
2-Fluoro-3-(oxan-4-yl)propanal
CID 105431410
2,2-Difluoro-2-(oxan-3-yl)acetaldehyde
CID 105432293

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(oxan-3-yl)propanal?
The IUPAC name of 2,2-difluoro-3-(oxan-3-yl)propanal (CID 105437312) is 2,2-difluoro-3-(oxan-3-yl)propanal.
What is the SMILES notation for 2,2-difluoro-3-(oxan-3-yl)propanal?
The canonical SMILES for 2,2-difluoro-3-(oxan-3-yl)propanal is O=CC(F)(F)CC1CCCOC1.
What is the InChIKey of 2,2-difluoro-3-(oxan-3-yl)propanal?
The InChIKey is KJECGUVBMQGYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2/c9-8(10,6-11)4-7-2-1-3-12-5-7/h6-7H,1-5H2.
What are the key properties of 2,2-difluoro-3-(oxan-3-yl)propanal?
2,2-difluoro-3-(oxan-3-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-3-yl)propanal is sourced from PubChem (CID 105437312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).