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

C19H13Cl2F3N2O2 — CID 58200184

IUPAC5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-methyl-3H-2-benzofuran-1-imine
SMILESC/N=C1\OCc2cc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C19H13Cl2F3N2O2/c1-25-17-15-3-2-10(4-11(15)9-27-17)16-8-18(28-26-16,19(22,23)24)12-5-13(20)7-14(21)6-12/h2-7H,8-9H2,1H3/b25-17-
InChIKeyOTBWMAXCDJPZAL-UQQQWYQISA-N
MW429.23 g/mol
LogP5.48
Rot. Bonds2

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

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-methyl-3H-2-benzofuran-1-imine (PubChem CID 58200184) has the molecular formula C19H13Cl2F3N2O2 and a molecular weight of 429.23 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-methyl-3H-2-benzofuran-1-imine.

Molecular Properties

Compound Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-methyl-3H-2-benzofuran-1-imine
PubChem CID58200184
Molecular FormulaC19H13Cl2F3N2O2
Molecular Weight429.23 g/mol
Exact Mass428.03
IUPAC Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-methyl-3H-2-benzofuran-1-imine
SMILESC/N=C1\OCc2cc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C19H13Cl2F3N2O2/c1-25-17-15-3-2-10(4-11(15)9-27-17)16-8-18(28-26-16,19(22,23)24)12-5-13(20)7-14(21)6-12/h2-7H,8-9H2,1H3/b25-17-
InChIKeyOTBWMAXCDJPZAL-UQQQWYQISA-N
XLogP5.48
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.23
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Acetoxymethyl-3-fluorophenyl)-5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazole
CID 23159825
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-2-benzofuran-1(3H)-one
CID 44203764
5-(3,5-dichlorophenyl)-3-(1,3-dihydro-2-benzofuran-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58200123
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-2-benzofuran-1(3H)-imine
CID 58200151
2-Cyano-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]benzyl acetate
CID 58200191
5-(3,5-Dichlorophenyl)-3-(3,4-dimethylphenyl)-5-(trifluoromethyl)-1,4,2-dioxazole
CID 58497918
5-(3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 59370905
6-[(5R)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]
CID 66555515
5a(2)-[(5S)-5-(3,5-Dichloro-4-fluorophenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]spiro[azetidine-3,1a(2)(3a(2)H)-isobenzofuran]
CID 66555517
5-(3,5-dichlorophenyl)-3-(1-methoxy-2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 66586130
6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-one
CID 67044104
1-{4-[5-(3,5-Dichloro-phenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-2-methyl-phenyl}-ethanol
CID 67124233

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-methyl-3H-2-benzofuran-1-imine?
The IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-methyl-3H-2-benzofuran-1-imine (CID 58200184) is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-methyl-3H-2-benzofuran-1-imine.
What is the SMILES notation for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-methyl-3H-2-benzofuran-1-imine?
The canonical SMILES for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-methyl-3H-2-benzofuran-1-imine is C/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]-N-methyl-3H-2-benzofuran-1-imine?
The InChIKey is OTBWMAXCDJPZAL-UQQQWYQISA-N. The full InChI is InChI=1S/C19H13Cl2F3N2O2/c1-25-17-15-3-2-10(4-11(15)9-27-17)16-8-18(28-26-16,19(22,23)24)12-5-13(20)7-14(21)6-12/h2-7H,8-9H2,1H3/b25-17-.
What are the key properties of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-methyl-3H-2-benzofuran-1-imine?
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-methyl-3H-2-benzofuran-1-imine has a molecular weight of 429.23 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 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]-N-methyl-3H-2-benzofuran-1-imine is sourced from PubChem (CID 58200184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).