1-(2,2-difluoro-5-methylspiro[2.3]hexan-5-yl)ethanone

C9H12F2O — CID 144845084

IUPAC1-(2,2-difluoro-5-methylspiro[2.3]hexan-5-yl)ethanone
SMILESCC(=O)C1(C)CC2(C1)CC2(F)F
InChIInChI=1S/C9H12F2O/c1-6(12)7(2)3-8(4-7)5-9(8,10)11/h3-5H2,1-2H3
InChIKeyKFLBTCJYRFGCAU-UHFFFAOYSA-N
MW174.19 g/mol
LogP2.40
Rot. Bonds1

About 1-(2,2-difluoro-5-methylspiro[2.3]hexan-5-yl)ethanone

1-(2,2-difluoro-5-methylspiro[2.3]hexan-5-yl)ethanone (PubChem CID 144845084) has the molecular formula C9H12F2O and a molecular weight of 174.19 g/mol. Its IUPAC name is 1-(2,2-difluoro-5-methylspiro[2.3]hexan-5-yl)ethanone.

Molecular Properties

Compound Name1-(2,2-difluoro-5-methylspiro[2.3]hexan-5-yl)ethanone
PubChem CID144845084
Molecular FormulaC9H12F2O
Molecular Weight174.19 g/mol
Exact Mass174.09
IUPAC Name1-(2,2-difluoro-5-methylspiro[2.3]hexan-5-yl)ethanone
SMILESCC(=O)C1(C)CC2(C1)CC2(F)F
InChIInChI=1S/C9H12F2O/c1-6(12)7(2)3-8(4-7)5-9(8,10)11/h3-5H2,1-2H3
InChIKeyKFLBTCJYRFGCAU-UHFFFAOYSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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 1-(2,2-difluoro-5-methylspiro[2.3]hexan-5-yl)ethanone?
The IUPAC name of 1-(2,2-difluoro-5-methylspiro[2.3]hexan-5-yl)ethanone (CID 144845084) is 1-(2,2-difluoro-5-methylspiro[2.3]hexan-5-yl)ethanone.
What is the SMILES notation for 1-(2,2-difluoro-5-methylspiro[2.3]hexan-5-yl)ethanone?
The canonical SMILES for 1-(2,2-difluoro-5-methylspiro[2.3]hexan-5-yl)ethanone is CC(=O)C1(C)CC2(C1)CC2(F)F.
What is the InChIKey of 1-(2,2-difluoro-5-methylspiro[2.3]hexan-5-yl)ethanone?
The InChIKey is KFLBTCJYRFGCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O/c1-6(12)7(2)3-8(4-7)5-9(8,10)11/h3-5H2,1-2H3.
What are the key properties of 1-(2,2-difluoro-5-methylspiro[2.3]hexan-5-yl)ethanone?
1-(2,2-difluoro-5-methylspiro[2.3]hexan-5-yl)ethanone has a molecular weight of 174.19 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-5-methylspiro[2.3]hexan-5-yl)ethanone is sourced from PubChem (CID 144845084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).