2-[2-(difluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)ethanone

C12H14F2N2O2 — CID 11311399

IUPAC2-[2-(difluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)cc1C(=O)CC1(C(F)F)OC12CC2
InChIInChI=1S/C12H14F2N2O2/c1-7-8(6-16(2)15-7)9(17)5-12(10(13)14)11(18-12)3-4-11/h6,10H,3-5H2,1-2H3
InChIKeyBBTSRRWYMQMZLE-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.87
Rot. Bonds4

About 2-[2-(difluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)ethanone

2-[2-(difluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)ethanone (PubChem CID 11311399) has the molecular formula C12H14F2N2O2 and a molecular weight of 256.25 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)ethanone
PubChem CID11311399
Molecular FormulaC12H14F2N2O2
Molecular Weight256.25 g/mol
Exact Mass256.10
IUPAC Name2-[2-(difluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)cc1C(=O)CC1(C(F)F)OC12CC2
InChIInChI=1S/C12H14F2N2O2/c1-7-8(6-16(2)15-7)9(17)5-12(10(13)14)11(18-12)3-4-11/h6,10H,3-5H2,1-2H3
InChIKeyBBTSRRWYMQMZLE-UHFFFAOYSA-N
XLogP1.87
TPSA47.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)ethanone?
The IUPAC name of 2-[2-(difluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)ethanone (CID 11311399) is 2-[2-(difluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-[2-(difluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-[2-(difluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)ethanone is Cc1nn(C)cc1C(=O)CC1(C(F)F)OC12CC2.
What is the InChIKey of 2-[2-(difluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)ethanone?
The InChIKey is BBTSRRWYMQMZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2/c1-7-8(6-16(2)15-7)9(17)5-12(10(13)14)11(18-12)3-4-11/h6,10H,3-5H2,1-2H3.
What are the key properties of 2-[2-(difluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)ethanone?
2-[2-(difluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)ethanone has a molecular weight of 256.25 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 11311399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).