2,2-difluoro-1-methylspiro[2.5]octan-6-one

C9H12F2O — CID 126845220

IUPAC2,2-difluoro-1-methylspiro[2.5]octan-6-one
SMILESCC1C(F)(F)C12CCC(=O)CC2
InChIInChI=1S/C9H12F2O/c1-6-8(9(6,10)11)4-2-7(12)3-5-8/h6H,2-5H2,1H3
InChIKeyFXEHPPOHMAEJMA-UHFFFAOYSA-N
MW174.19 g/mol
LogP2.40
Rot. Bonds

About 2,2-difluoro-1-methylspiro[2.5]octan-6-one

2,2-difluoro-1-methylspiro[2.5]octan-6-one (PubChem CID 126845220) has the molecular formula C9H12F2O and a molecular weight of 174.19 g/mol. Its IUPAC name is 2,2-difluoro-1-methylspiro[2.5]octan-6-one.

Molecular Properties

Compound Name2,2-difluoro-1-methylspiro[2.5]octan-6-one
PubChem CID126845220
Molecular FormulaC9H12F2O
Molecular Weight174.19 g/mol
Exact Mass174.09
IUPAC Name2,2-difluoro-1-methylspiro[2.5]octan-6-one
SMILESCC1C(F)(F)C12CCC(=O)CC2
InChIInChI=1S/C9H12F2O/c1-6-8(9(6,10)11)4-2-7(12)3-5-8/h6H,2-5H2,1H3
InChIKeyFXEHPPOHMAEJMA-UHFFFAOYSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-methylspiro[2.5]octan-6-one?
The IUPAC name of 2,2-difluoro-1-methylspiro[2.5]octan-6-one (CID 126845220) is 2,2-difluoro-1-methylspiro[2.5]octan-6-one.
What is the SMILES notation for 2,2-difluoro-1-methylspiro[2.5]octan-6-one?
The canonical SMILES for 2,2-difluoro-1-methylspiro[2.5]octan-6-one is CC1C(F)(F)C12CCC(=O)CC2.
What is the InChIKey of 2,2-difluoro-1-methylspiro[2.5]octan-6-one?
The InChIKey is FXEHPPOHMAEJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O/c1-6-8(9(6,10)11)4-2-7(12)3-5-8/h6H,2-5H2,1H3.
What are the key properties of 2,2-difluoro-1-methylspiro[2.5]octan-6-one?
2,2-difluoro-1-methylspiro[2.5]octan-6-one has a molecular weight of 174.19 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-methylspiro[2.5]octan-6-one is sourced from PubChem (CID 126845220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).