2,2-difluoro-1-(oxan-4-yl)propan-1-one

C8H12F2O2 — CID 130716412

IUPAC2,2-difluoro-1-(oxan-4-yl)propan-1-one
SMILESCC(F)(F)C(=O)C1CCOCC1
InChIInChI=1S/C8H12F2O2/c1-8(9,10)7(11)6-2-4-12-5-3-6/h6H,2-5H2,1H3
InChIKeyVXWXSYOTUSMBOV-UHFFFAOYSA-N
MW178.18 g/mol
LogP1.64
Rot. Bonds2

About 2,2-difluoro-1-(oxan-4-yl)propan-1-one

2,2-difluoro-1-(oxan-4-yl)propan-1-one (PubChem CID 130716412) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is 2,2-difluoro-1-(oxan-4-yl)propan-1-one.

Molecular Properties

Compound Name2,2-difluoro-1-(oxan-4-yl)propan-1-one
PubChem CID130716412
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name2,2-difluoro-1-(oxan-4-yl)propan-1-one
SMILESCC(F)(F)C(=O)C1CCOCC1
InChIInChI=1S/C8H12F2O2/c1-8(9,10)7(11)6-2-4-12-5-3-6/h6H,2-5H2,1H3
InChIKeyVXWXSYOTUSMBOV-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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(oxan-4-yl)propan-1-one?
The IUPAC name of 2,2-difluoro-1-(oxan-4-yl)propan-1-one (CID 130716412) is 2,2-difluoro-1-(oxan-4-yl)propan-1-one.
What is the SMILES notation for 2,2-difluoro-1-(oxan-4-yl)propan-1-one?
The canonical SMILES for 2,2-difluoro-1-(oxan-4-yl)propan-1-one is CC(F)(F)C(=O)C1CCOCC1.
What is the InChIKey of 2,2-difluoro-1-(oxan-4-yl)propan-1-one?
The InChIKey is VXWXSYOTUSMBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2/c1-8(9,10)7(11)6-2-4-12-5-3-6/h6H,2-5H2,1H3.
What are the key properties of 2,2-difluoro-1-(oxan-4-yl)propan-1-one?
2,2-difluoro-1-(oxan-4-yl)propan-1-one 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 2,2-difluoro-1-(oxan-4-yl)propan-1-one is sourced from PubChem (CID 130716412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).