3-methyl-4,4-bis(trifluoromethyl)oxetan-2-one

C6H4F6O2 — CID 102249108

IUPAC3-methyl-4,4-bis(trifluoromethyl)oxetan-2-one
SMILESCC1C(=O)OC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6O2/c1-2-3(13)14-4(2,5(7,8)9)6(10,11)12/h2H,1H3
InChIKeyVGZVNVWURHTVRX-UHFFFAOYSA-N
MW222.08 g/mol
LogP2.04
Rot. Bonds

About 3-methyl-4,4-bis(trifluoromethyl)oxetan-2-one

3-methyl-4,4-bis(trifluoromethyl)oxetan-2-one (PubChem CID 102249108) has the molecular formula C6H4F6O2 and a molecular weight of 222.08 g/mol. Its IUPAC name is 3-methyl-4,4-bis(trifluoromethyl)oxetan-2-one.

Molecular Properties

Compound Name3-methyl-4,4-bis(trifluoromethyl)oxetan-2-one
PubChem CID102249108
Molecular FormulaC6H4F6O2
Molecular Weight222.08 g/mol
Exact Mass222.01
IUPAC Name3-methyl-4,4-bis(trifluoromethyl)oxetan-2-one
SMILESCC1C(=O)OC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6O2/c1-2-3(13)14-4(2,5(7,8)9)6(10,11)12/h2H,1H3
InChIKeyVGZVNVWURHTVRX-UHFFFAOYSA-N
XLogP2.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

4,4-diethyl-3-methyloxetan-2-one
CID 10997137
4-fluoro-5-methyl-4-(trifluoromethyl)-1,3-dioxolan-2-one
CID 59435091
CID 139211739
CID 139211739
(3R,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one
CID 88528296
2,2-dimethyl-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-1,3-dioxane-4,6-dione
CID 123723200
3,4,4,5-tetrafluoro-3,5-bis(trifluoromethyl)oxane-2,6-dione
CID 87925233
1,4-dimethyl-5,10-dioxatricyclo[5.3.0.04,8]decane-6,9-dione
CID 3076047
4-chloro-4-(trifluoromethyl)oxetan-2-one
CID 11052158
(3S,5S)-5-methyl-3-(trifluoromethyl)oxolan-2-one
CID 7159230
(3R,5R)-3-methyl-5-(trifluoromethyl)oxolan-2-one
CID 131863830
4-propan-2-yl-2,2-bis(trifluoromethyl)-1,3-oxazolidin-5-one
CID 12534588
5-(2,2-dimethylpropyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
CID 22629581

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,4-bis(trifluoromethyl)oxetan-2-one?
The IUPAC name of 3-methyl-4,4-bis(trifluoromethyl)oxetan-2-one (CID 102249108) is 3-methyl-4,4-bis(trifluoromethyl)oxetan-2-one.
What is the SMILES notation for 3-methyl-4,4-bis(trifluoromethyl)oxetan-2-one?
The canonical SMILES for 3-methyl-4,4-bis(trifluoromethyl)oxetan-2-one is CC1C(=O)OC1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-methyl-4,4-bis(trifluoromethyl)oxetan-2-one?
The InChIKey is VGZVNVWURHTVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F6O2/c1-2-3(13)14-4(2,5(7,8)9)6(10,11)12/h2H,1H3.
What are the key properties of 3-methyl-4,4-bis(trifluoromethyl)oxetan-2-one?
3-methyl-4,4-bis(trifluoromethyl)oxetan-2-one has a molecular weight of 222.08 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,4-bis(trifluoromethyl)oxetan-2-one is sourced from PubChem (CID 102249108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).