3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-hydroxybenzenecarboximidamide

C17H12Cl2F3N3O2 — CID 87327409

IUPAC3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1cccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1
InChIInChI=1S/C17H12Cl2F3N3O2/c18-12-5-11(6-13(19)7-12)16(17(20,21)22)8-14(25-27-16)9-2-1-3-10(4-9)15(23)24-26/h1-7,26H,8H2,(H2,23,24)
InChIKeyRQHYCSRVBOKQGF-UHFFFAOYSA-N
MW418.20 g/mol
LogP4.67
Rot. Bonds3

About 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-hydroxybenzenecarboximidamide

3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-hydroxybenzenecarboximidamide (PubChem CID 87327409) has the molecular formula C17H12Cl2F3N3O2 and a molecular weight of 418.20 g/mol. Its IUPAC name is 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-hydroxybenzenecarboximidamide
PubChem CID87327409
Molecular FormulaC17H12Cl2F3N3O2
Molecular Weight418.20 g/mol
Exact Mass417.03
IUPAC Name3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1cccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1
InChIInChI=1S/C17H12Cl2F3N3O2/c18-12-5-11(6-13(19)7-12)16(17(20,21)22)8-14(25-27-16)9-2-1-3-10(4-9)15(23)24-26/h1-7,26H,8H2,(H2,23,24)
InChIKeyRQHYCSRVBOKQGF-UHFFFAOYSA-N
XLogP4.67
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.20
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-hydroxybenzenecarboximidamide (CID 87327409) is 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-hydroxybenzenecarboximidamide is N/C(=N\O)c1cccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1.
What is the InChIKey of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is RQHYCSRVBOKQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3N3O2/c18-12-5-11(6-13(19)7-12)16(17(20,21)22)8-14(25-27-16)9-2-1-3-10(4-9)15(23)24-26/h1-7,26H,8H2,(H2,23,24).
What are the key properties of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-hydroxybenzenecarboximidamide?
3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 418.20 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 87327409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).