1-ethoxy-1,1-difluoro-3-methylpentan-2-one

C8H14F2O2 — CID 123251590

IUPAC1-ethoxy-1,1-difluoro-3-methylpentan-2-one
SMILESCCOC(F)(F)C(=O)C(C)CC
InChIInChI=1S/C8H14F2O2/c1-4-6(3)7(11)8(9,10)12-5-2/h6H,4-5H2,1-3H3
InChIKeyOLHXVEZFZJMOCC-UHFFFAOYSA-N
MW180.19 g/mol
LogP2.23
Rot. Bonds5

About 1-ethoxy-1,1-difluoro-3-methylpentan-2-one

1-ethoxy-1,1-difluoro-3-methylpentan-2-one (PubChem CID 123251590) has the molecular formula C8H14F2O2 and a molecular weight of 180.19 g/mol. Its IUPAC name is 1-ethoxy-1,1-difluoro-3-methylpentan-2-one.

Molecular Properties

Compound Name1-ethoxy-1,1-difluoro-3-methylpentan-2-one
PubChem CID123251590
Molecular FormulaC8H14F2O2
Molecular Weight180.19 g/mol
Exact Mass180.10
IUPAC Name1-ethoxy-1,1-difluoro-3-methylpentan-2-one
SMILESCCOC(F)(F)C(=O)C(C)CC
InChIInChI=1S/C8H14F2O2/c1-4-6(3)7(11)8(9,10)12-5-2/h6H,4-5H2,1-3H3
InChIKeyOLHXVEZFZJMOCC-UHFFFAOYSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-1,1-difluoro-3-methylpentan-2-one?
The IUPAC name of 1-ethoxy-1,1-difluoro-3-methylpentan-2-one (CID 123251590) is 1-ethoxy-1,1-difluoro-3-methylpentan-2-one.
What is the SMILES notation for 1-ethoxy-1,1-difluoro-3-methylpentan-2-one?
The canonical SMILES for 1-ethoxy-1,1-difluoro-3-methylpentan-2-one is CCOC(F)(F)C(=O)C(C)CC.
What is the InChIKey of 1-ethoxy-1,1-difluoro-3-methylpentan-2-one?
The InChIKey is OLHXVEZFZJMOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2O2/c1-4-6(3)7(11)8(9,10)12-5-2/h6H,4-5H2,1-3H3.
What are the key properties of 1-ethoxy-1,1-difluoro-3-methylpentan-2-one?
1-ethoxy-1,1-difluoro-3-methylpentan-2-one has a molecular weight of 180.19 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-1,1-difluoro-3-methylpentan-2-one is sourced from PubChem (CID 123251590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).