3-hydroxy-3-(trifluoromethyl)-3a,4,6,7-tetrahydro-2,1-benzoxazol-5-one

C8H8F3NO3 — CID 91872050

IUPAC3-hydroxy-3-(trifluoromethyl)-3a,4,6,7-tetrahydro-2,1-benzoxazol-5-one
SMILESO=C1CCC2=NOC(O)(C(F)(F)F)C2C1
InChIInChI=1S/C8H8F3NO3/c9-8(10,11)7(14)5-3-4(13)1-2-6(5)12-15-7/h5,14H,1-3H2
InChIKeyJXUMGOOBZOWZGL-UHFFFAOYSA-N
MW223.15 g/mol
LogP0.99
Rot. Bonds

About 3-hydroxy-3-(trifluoromethyl)-3a,4,6,7-tetrahydro-2,1-benzoxazol-5-one

3-hydroxy-3-(trifluoromethyl)-3a,4,6,7-tetrahydro-2,1-benzoxazol-5-one (PubChem CID 91872050) has the molecular formula C8H8F3NO3 and a molecular weight of 223.15 g/mol. Its IUPAC name is 3-hydroxy-3-(trifluoromethyl)-3a,4,6,7-tetrahydro-2,1-benzoxazol-5-one.

Molecular Properties

Compound Name3-hydroxy-3-(trifluoromethyl)-3a,4,6,7-tetrahydro-2,1-benzoxazol-5-one
PubChem CID91872050
Molecular FormulaC8H8F3NO3
Molecular Weight223.15 g/mol
Exact Mass223.05
IUPAC Name3-hydroxy-3-(trifluoromethyl)-3a,4,6,7-tetrahydro-2,1-benzoxazol-5-one
SMILESO=C1CCC2=NOC(O)(C(F)(F)F)C2C1
InChIInChI=1S/C8H8F3NO3/c9-8(10,11)7(14)5-3-4(13)1-2-6(5)12-15-7/h5,14H,1-3H2
InChIKeyJXUMGOOBZOWZGL-UHFFFAOYSA-N
XLogP0.99
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(trifluoromethyl)-3a,4,6,7-tetrahydro-2,1-benzoxazol-5-one?
The IUPAC name of 3-hydroxy-3-(trifluoromethyl)-3a,4,6,7-tetrahydro-2,1-benzoxazol-5-one (CID 91872050) is 3-hydroxy-3-(trifluoromethyl)-3a,4,6,7-tetrahydro-2,1-benzoxazol-5-one.
What is the SMILES notation for 3-hydroxy-3-(trifluoromethyl)-3a,4,6,7-tetrahydro-2,1-benzoxazol-5-one?
The canonical SMILES for 3-hydroxy-3-(trifluoromethyl)-3a,4,6,7-tetrahydro-2,1-benzoxazol-5-one is O=C1CCC2=NOC(O)(C(F)(F)F)C2C1.
What is the InChIKey of 3-hydroxy-3-(trifluoromethyl)-3a,4,6,7-tetrahydro-2,1-benzoxazol-5-one?
The InChIKey is JXUMGOOBZOWZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO3/c9-8(10,11)7(14)5-3-4(13)1-2-6(5)12-15-7/h5,14H,1-3H2.
What are the key properties of 3-hydroxy-3-(trifluoromethyl)-3a,4,6,7-tetrahydro-2,1-benzoxazol-5-one?
3-hydroxy-3-(trifluoromethyl)-3a,4,6,7-tetrahydro-2,1-benzoxazol-5-one has a molecular weight of 223.15 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(trifluoromethyl)-3a,4,6,7-tetrahydro-2,1-benzoxazol-5-one is sourced from PubChem (CID 91872050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).