5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-imine

C18H11Cl2F3N2O2 — CID 58200151

IUPAC5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-imine
SMILES[H]/N=C1\OCc2cc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C18H11Cl2F3N2O2/c19-12-4-11(5-13(20)6-12)17(18(21,22)23)7-15(25-27-17)9-1-2-14-10(3-9)8-26-16(14)24/h1-6,24H,7-8H2/b24-16-
InChIKeyVTCHOQUTFAFXBH-JLPGSUDCSA-N
MW415.20 g/mol
LogP5.43
Rot. Bonds2

About 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-imine

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-imine (PubChem CID 58200151) has the molecular formula C18H11Cl2F3N2O2 and a molecular weight of 415.20 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-imine.

Molecular Properties

Compound Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-imine
PubChem CID58200151
Molecular FormulaC18H11Cl2F3N2O2
Molecular Weight415.20 g/mol
Exact Mass414.01
IUPAC Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-imine
SMILES[H]/N=C1\OCc2cc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C18H11Cl2F3N2O2/c19-12-4-11(5-13(20)6-12)17(18(21,22)23)7-15(25-27-17)9-1-2-14-10(3-9)8-26-16(14)24/h1-6,24H,7-8H2/b24-16-
InChIKeyVTCHOQUTFAFXBH-JLPGSUDCSA-N
XLogP5.43
TPSA54.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.20
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-imine?
The IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-imine (CID 58200151) is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-imine.
What is the SMILES notation for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-imine?
The canonical SMILES for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-imine is [H]/N=C1\OCc2cc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21.
What is the InChIKey of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-imine?
The InChIKey is VTCHOQUTFAFXBH-JLPGSUDCSA-N. The full InChI is InChI=1S/C18H11Cl2F3N2O2/c19-12-4-11(5-13(20)6-12)17(18(21,22)23)7-15(25-27-17)9-1-2-14-10(3-9)8-26-16(14)24/h1-6,24H,7-8H2/b24-16-.
What are the key properties of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-imine?
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-imine has a molecular weight of 415.20 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-imine is sourced from PubChem (CID 58200151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).