3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

C17H13F3N2O3 — CID 155744087

IUPAC3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESON=C(c1ccccc1)c1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C17H13F3N2O3/c18-17(19,20)16(23)10-14(22-25-16)11-6-8-13(9-7-11)15(21-24)12-4-2-1-3-5-12/h1-9,23-24H,10H2
InChIKeyFPAJVWRNRCDJIA-UHFFFAOYSA-N
MW350.30 g/mol
LogP3.29
Rot. Bonds3

About 3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (PubChem CID 155744087) has the molecular formula C17H13F3N2O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is 3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
PubChem CID155744087
Molecular FormulaC17H13F3N2O3
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Name3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESON=C(c1ccccc1)c1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C17H13F3N2O3/c18-17(19,20)16(23)10-14(22-25-16)11-6-8-13(9-7-11)15(21-24)12-4-2-1-3-5-12/h1-9,23-24H,10H2
InChIKeyFPAJVWRNRCDJIA-UHFFFAOYSA-N
XLogP3.29
TPSA74.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of 3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (CID 155744087) is 3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for 3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is ON=C(c1ccccc1)c1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1.
What is the InChIKey of 3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The InChIKey is FPAJVWRNRCDJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3/c18-17(19,20)16(23)10-14(22-25-16)11-6-8-13(9-7-11)15(21-24)12-4-2-1-3-5-12/h1-9,23-24H,10H2.
What are the key properties of 3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol has a molecular weight of 350.30 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 155744087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).