3-(bromomethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

C5H5BrF3NO2 — CID 101210106

IUPAC3-(bromomethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESOC1(C(F)(F)F)CC(CBr)=NO1
InChIInChI=1S/C5H5BrF3NO2/c6-2-3-1-4(11,12-10-3)5(7,8)9/h11H,1-2H2
InChIKeyLBJYIDJXVCDGDG-UHFFFAOYSA-N
MW248.00 g/mol
LogP1.41
Rot. Bonds1

About 3-(bromomethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

3-(bromomethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (PubChem CID 101210106) has the molecular formula C5H5BrF3NO2 and a molecular weight of 248.00 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-(bromomethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
PubChem CID101210106
Molecular FormulaC5H5BrF3NO2
Molecular Weight248.00 g/mol
Exact Mass246.95
IUPAC Name3-(bromomethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESOC1(C(F)(F)F)CC(CBr)=NO1
InChIInChI=1S/C5H5BrF3NO2/c6-2-3-1-4(11,12-10-3)5(7,8)9/h11H,1-2H2
InChIKeyLBJYIDJXVCDGDG-UHFFFAOYSA-N
XLogP1.41
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.00
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-Dihydro-5-hydroxy-3-methyl-5-(trifluoromethyl)isoxazole
CID 4218975
5-(2-bromo-1,1,2,2-tetrafluoroethyl)-3-methyl-4H-1,2-oxazol-5-ol
CID 10107682
(5R)-3-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 1402754
(5S)-3-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 1402755
5-methyl-3-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 43829391
3,5-bis(difluoromethyl)-4H-1,2-oxazol-5-ol
CID 132548551

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of 3-(bromomethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (CID 101210106) is 3-(bromomethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-(bromomethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for 3-(bromomethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is OC1(C(F)(F)F)CC(CBr)=NO1.
What is the InChIKey of 3-(bromomethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The InChIKey is LBJYIDJXVCDGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrF3NO2/c6-2-3-1-4(11,12-10-3)5(7,8)9/h11H,1-2H2.
What are the key properties of 3-(bromomethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
3-(bromomethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol has a molecular weight of 248.00 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 101210106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).