3-methyl-3-[4-(trifluoromethyl)phenyl]oxolan-2-one

C12H11F3O2 — CID 121003172

IUPAC3-methyl-3-[4-(trifluoromethyl)phenyl]oxolan-2-one
SMILESCC1(c2ccc(C(F)(F)F)cc2)CCOC1=O
InChIInChI=1S/C12H11F3O2/c1-11(6-7-17-10(11)16)8-2-4-9(5-3-8)12(13,14)15/h2-5H,6-7H2,1H3
InChIKeyOXIQECKCAGUECS-UHFFFAOYSA-N
MW244.21 g/mol
LogP2.91
Rot. Bonds1

About 3-methyl-3-[4-(trifluoromethyl)phenyl]oxolan-2-one

3-methyl-3-[4-(trifluoromethyl)phenyl]oxolan-2-one (PubChem CID 121003172) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is 3-methyl-3-[4-(trifluoromethyl)phenyl]oxolan-2-one.

Molecular Properties

Compound Name3-methyl-3-[4-(trifluoromethyl)phenyl]oxolan-2-one
PubChem CID121003172
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name3-methyl-3-[4-(trifluoromethyl)phenyl]oxolan-2-one
SMILESCC1(c2ccc(C(F)(F)F)cc2)CCOC1=O
InChIInChI=1S/C12H11F3O2/c1-11(6-7-17-10(11)16)8-2-4-9(5-3-8)12(13,14)15/h2-5H,6-7H2,1H3
InChIKeyOXIQECKCAGUECS-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 135004378
azane;1-(1-methylcyclopropyl)-4-(trifluoromethyl)benzene
CID 66801661
9-methyl-9-phenyl-1,4,7-trioxacyclododecan-8-one
CID 10588652
ethane;1-[4-(trifluoromethyl)phenyl]cyclopropan-1-amine
CID 145295879
3-methyl-3-[4-(trifluoromethyl)phenyl]oxazetidine
CID 91385555
1-(1-chlorocyclopropyl)-4-(trifluoromethyl)benzene
CID 69409357
5-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 104687321
2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 79834999
(2R)-2-methyl-2-[4-(trifluoromethyl)phenyl]-3H-furan
CID 132563621
2-tert-butyl-2-[4-(trifluoromethyl)phenyl]adamantane
CID 15354982
3,3-bis(4-methylphenyl)oxolan-2-one
CID 66730167
2-methyl-5-(C-methyl-N-phenylcarbonimidoyl)-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 91000373

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[4-(trifluoromethyl)phenyl]oxolan-2-one?
The IUPAC name of 3-methyl-3-[4-(trifluoromethyl)phenyl]oxolan-2-one (CID 121003172) is 3-methyl-3-[4-(trifluoromethyl)phenyl]oxolan-2-one.
What is the SMILES notation for 3-methyl-3-[4-(trifluoromethyl)phenyl]oxolan-2-one?
The canonical SMILES for 3-methyl-3-[4-(trifluoromethyl)phenyl]oxolan-2-one is CC1(c2ccc(C(F)(F)F)cc2)CCOC1=O.
What is the InChIKey of 3-methyl-3-[4-(trifluoromethyl)phenyl]oxolan-2-one?
The InChIKey is OXIQECKCAGUECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2/c1-11(6-7-17-10(11)16)8-2-4-9(5-3-8)12(13,14)15/h2-5H,6-7H2,1H3.
What are the key properties of 3-methyl-3-[4-(trifluoromethyl)phenyl]oxolan-2-one?
3-methyl-3-[4-(trifluoromethyl)phenyl]oxolan-2-one has a molecular weight of 244.21 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[4-(trifluoromethyl)phenyl]oxolan-2-one is sourced from PubChem (CID 121003172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).