3-[3-(azidomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-5-ol

C11H9F3N4O2 — CID 91056095

IUPAC3-[3-(azidomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-5-ol
SMILES[N-]=[N+]=NCc1cccc(C2=CC(O)(C(F)(F)F)ON2)c1
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)10(19)5-9(17-20-10)8-3-1-2-7(4-8)6-16-18-15/h1-5,17,19H,6H2
InChIKeyCNTPDHXFBKDBHI-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.62
Rot. Bonds3

About 3-[3-(azidomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-5-ol

3-[3-(azidomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-5-ol (PubChem CID 91056095) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is 3-[3-(azidomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-[3-(azidomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-5-ol
PubChem CID91056095
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC Name3-[3-(azidomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-5-ol
SMILES[N-]=[N+]=NCc1cccc(C2=CC(O)(C(F)(F)F)ON2)c1
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)10(19)5-9(17-20-10)8-3-1-2-7(4-8)6-16-18-15/h1-5,17,19H,6H2
InChIKeyCNTPDHXFBKDBHI-UHFFFAOYSA-N
XLogP2.62
TPSA90.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-(4-(Aminomethyl)phenyl)-5-(trifluoromethyl)-2,5-dihydro-1,2-oxazol-5-ol
CID 90880431
3-(4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-ol
CID 4079470
3-phenyl-5-(trifluoromethyl)-2H-1,2-oxazol-5-ol
CID 5056306
3-(3-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-ol
CID 90726686
3-[4-(azidomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-5-ol
CID 90901408
3-[3-(aminomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-5-ol
CID 90926576
5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-2H-1,2-oxazol-5-ol
CID 91253890
3-[3-(Trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole
CID 123323469

Frequently Asked Questions

What is the IUPAC name of 3-[3-(azidomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-5-ol?
The IUPAC name of 3-[3-(azidomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-5-ol (CID 91056095) is 3-[3-(azidomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-[3-(azidomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-5-ol?
The canonical SMILES for 3-[3-(azidomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-5-ol is [N-]=[N+]=NCc1cccc(C2=CC(O)(C(F)(F)F)ON2)c1.
What is the InChIKey of 3-[3-(azidomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-5-ol?
The InChIKey is CNTPDHXFBKDBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c12-11(13,14)10(19)5-9(17-20-10)8-3-1-2-7(4-8)6-16-18-15/h1-5,17,19H,6H2.
What are the key properties of 3-[3-(azidomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-5-ol?
3-[3-(azidomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-5-ol has a molecular weight of 286.21 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(azidomethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-5-ol is sourced from PubChem (CID 91056095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).