5-(2-bromo-1,1,2,2-tetrafluoroethyl)-3-methyl-4H-1,2-oxazol-5-ol

C6H6BrF4NO2 — CID 10107682

IUPAC5-(2-bromo-1,1,2,2-tetrafluoroethyl)-3-methyl-4H-1,2-oxazol-5-ol
SMILESCC1=NOC(O)(C(F)(F)C(F)(F)Br)C1
InChIInChI=1S/C6H6BrF4NO2/c1-3-2-4(13,14-12-3)5(8,9)6(7,10)11/h13H,2H2,1H3
InChIKeyCTRMCJMONJZCHG-UHFFFAOYSA-N
MW280.01 g/mol
LogP2.09
Rot. Bonds2

About 5-(2-bromo-1,1,2,2-tetrafluoroethyl)-3-methyl-4H-1,2-oxazol-5-ol

5-(2-bromo-1,1,2,2-tetrafluoroethyl)-3-methyl-4H-1,2-oxazol-5-ol (PubChem CID 10107682) has the molecular formula C6H6BrF4NO2 and a molecular weight of 280.01 g/mol. Its IUPAC name is 5-(2-bromo-1,1,2,2-tetrafluoroethyl)-3-methyl-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name5-(2-bromo-1,1,2,2-tetrafluoroethyl)-3-methyl-4H-1,2-oxazol-5-ol
PubChem CID10107682
Molecular FormulaC6H6BrF4NO2
Molecular Weight280.01 g/mol
Exact Mass278.95
IUPAC Name5-(2-bromo-1,1,2,2-tetrafluoroethyl)-3-methyl-4H-1,2-oxazol-5-ol
SMILESCC1=NOC(O)(C(F)(F)C(F)(F)Br)C1
InChIInChI=1S/C6H6BrF4NO2/c1-3-2-4(13,14-12-3)5(8,9)6(7,10)11/h13H,2H2,1H3
InChIKeyCTRMCJMONJZCHG-UHFFFAOYSA-N
XLogP2.09
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.01
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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-ethyl-4H-1,2-oxazol-5-ol
CID 10402161
(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-(bromomethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 101210106
3,5-bis(difluoromethyl)-4H-1,2-oxazol-5-ol
CID 132548551
5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-4H-1,2-oxazol-5-ol
CID 134108573

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-1,1,2,2-tetrafluoroethyl)-3-methyl-4H-1,2-oxazol-5-ol?
The IUPAC name of 5-(2-bromo-1,1,2,2-tetrafluoroethyl)-3-methyl-4H-1,2-oxazol-5-ol (CID 10107682) is 5-(2-bromo-1,1,2,2-tetrafluoroethyl)-3-methyl-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 5-(2-bromo-1,1,2,2-tetrafluoroethyl)-3-methyl-4H-1,2-oxazol-5-ol?
The canonical SMILES for 5-(2-bromo-1,1,2,2-tetrafluoroethyl)-3-methyl-4H-1,2-oxazol-5-ol is CC1=NOC(O)(C(F)(F)C(F)(F)Br)C1.
What is the InChIKey of 5-(2-bromo-1,1,2,2-tetrafluoroethyl)-3-methyl-4H-1,2-oxazol-5-ol?
The InChIKey is CTRMCJMONJZCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF4NO2/c1-3-2-4(13,14-12-3)5(8,9)6(7,10)11/h13H,2H2,1H3.
What are the key properties of 5-(2-bromo-1,1,2,2-tetrafluoroethyl)-3-methyl-4H-1,2-oxazol-5-ol?
5-(2-bromo-1,1,2,2-tetrafluoroethyl)-3-methyl-4H-1,2-oxazol-5-ol has a molecular weight of 280.01 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-1,1,2,2-tetrafluoroethyl)-3-methyl-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 10107682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).