3,3-dimethyl-5-(trifluoromethyl)oxolan-2-one

C7H9F3O2 — CID 11095248

IUPAC3,3-dimethyl-5-(trifluoromethyl)oxolan-2-one
SMILESCC1(C)CC(C(F)(F)F)OC1=O
InChIInChI=1S/C7H9F3O2/c1-6(2)3-4(7(8,9)10)12-5(6)11/h4H,3H2,1-2H3
InChIKeyIOROTMXKYDAQCW-UHFFFAOYSA-N
MW182.14 g/mol
LogP1.89
Rot. Bonds

About 3,3-dimethyl-5-(trifluoromethyl)oxolan-2-one

3,3-dimethyl-5-(trifluoromethyl)oxolan-2-one (PubChem CID 11095248) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is 3,3-dimethyl-5-(trifluoromethyl)oxolan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-5-(trifluoromethyl)oxolan-2-one
PubChem CID11095248
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Name3,3-dimethyl-5-(trifluoromethyl)oxolan-2-one
SMILESCC1(C)CC(C(F)(F)F)OC1=O
InChIInChI=1S/C7H9F3O2/c1-6(2)3-4(7(8,9)10)12-5(6)11/h4H,3H2,1-2H3
InChIKeyIOROTMXKYDAQCW-UHFFFAOYSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-methyl-3-(trifluoromethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 162560219
4-(trifluoromethyl)oxetan-2-one
CID 54520542
5-(hydroxymethyl)-3,3-dimethyloxolan-2-one
CID 574735
1-[(2S)-4,4-dimethyl-5-oxooxolan-2-yl]pyrrolidin-2-one
CID 155935570
(3R,5R)-3-methyl-5-(trifluoromethyl)oxolan-2-one
CID 131863830
(5S)-3,3-dimethyl-5-(4-methylphenyl)oxolan-2-one
CID 155934344
(5S)-5-(4-bromophenyl)-3,3-dimethyloxolan-2-one
CID 155935062
(3S,4S)-4-tert-butyl-3-chloro-3-methyloxetan-2-one
CID 10654873
3-amino-5-(trifluoromethyl)-1,3-oxazolidin-2-one
CID 171822806
(5S)-5-(2-methoxyphenyl)-3,3-dimethyloxolan-2-one
CID 155935569
(4R)-5-tert-butyl-4-ethyl-4-methyl-1,3-dioxolan-2-one
CID 89206790
4-(2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 78143397

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-(trifluoromethyl)oxolan-2-one?
The IUPAC name of 3,3-dimethyl-5-(trifluoromethyl)oxolan-2-one (CID 11095248) is 3,3-dimethyl-5-(trifluoromethyl)oxolan-2-one.
What is the SMILES notation for 3,3-dimethyl-5-(trifluoromethyl)oxolan-2-one?
The canonical SMILES for 3,3-dimethyl-5-(trifluoromethyl)oxolan-2-one is CC1(C)CC(C(F)(F)F)OC1=O.
What is the InChIKey of 3,3-dimethyl-5-(trifluoromethyl)oxolan-2-one?
The InChIKey is IOROTMXKYDAQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2/c1-6(2)3-4(7(8,9)10)12-5(6)11/h4H,3H2,1-2H3.
What are the key properties of 3,3-dimethyl-5-(trifluoromethyl)oxolan-2-one?
3,3-dimethyl-5-(trifluoromethyl)oxolan-2-one has a molecular weight of 182.14 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-(trifluoromethyl)oxolan-2-one is sourced from PubChem (CID 11095248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).