5-[3-(trifluoromethyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one

C11H8F3NO3 — CID 116875894

IUPAC5-[3-(trifluoromethyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(C3(C(F)(F)F)COC3)ccc2o1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)10(4-17-5-10)6-1-2-8-7(3-6)15-9(16)18-8/h1-3H,4-5H2,(H,15,16)
InChIKeySUMOIHXBFPUUDB-UHFFFAOYSA-N
MW259.18 g/mol
LogP1.95
Rot. Bonds1

About 5-[3-(trifluoromethyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one

5-[3-(trifluoromethyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 116875894) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is 5-[3-(trifluoromethyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[3-(trifluoromethyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
PubChem CID116875894
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Name5-[3-(trifluoromethyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(C3(C(F)(F)F)COC3)ccc2o1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)10(4-17-5-10)6-1-2-8-7(3-6)15-9(16)18-8/h1-3H,4-5H2,(H,15,16)
InChIKeySUMOIHXBFPUUDB-UHFFFAOYSA-N
XLogP1.95
TPSA55.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-(2-amino-2-methylpropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116870011
5-[3-(3-aminocyclobutyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116871347
5-[3-(3-hydroxypropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116871718
6-[3-(trifluoromethyl)oxetan-3-yl]-1H-benzimidazole
CID 116875889
2-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid
CID 116872084
3-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid
CID 116871960
5-[3-[2-(methylamino)ethyl]oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116869696
5-[cyclopropyl(difluoro)methyl]-3H-1,3-benzoxazol-2-one
CID 116841733
5-piperidin-1-yl-3H-1,3-benzoxazol-2-one
CID 23074043
5-[1-(hydroxymethyl)-2,2-dimethylcyclopropyl]-3H-1,3-benzoxazol-2-one
CID 116842709
6-[3-(trifluoromethyl)diazirin-3-yl]-3H-1,3-benzoxazol-2-one
CID 10633971
3-(2-oxo-3H-1,3-benzoxazol-6-yl)oxetane-3-carbonitrile
CID 116873199

Frequently Asked Questions

What is the IUPAC name of 5-[3-(trifluoromethyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[3-(trifluoromethyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one (CID 116875894) is 5-[3-(trifluoromethyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[3-(trifluoromethyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[3-(trifluoromethyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(C3(C(F)(F)F)COC3)ccc2o1.
What is the InChIKey of 5-[3-(trifluoromethyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is SUMOIHXBFPUUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3/c12-11(13,14)10(4-17-5-10)6-1-2-8-7(3-6)15-9(16)18-8/h1-3H,4-5H2,(H,15,16).
What are the key properties of 5-[3-(trifluoromethyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one?
5-[3-(trifluoromethyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 259.18 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(trifluoromethyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116875894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).