5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzonitrile;5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile

C36H16Cl4F9N7O2 — CID 87747885

IUPAC5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzonitrile;5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile
SMILESN#Cc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1-n1cncn1.N#Cc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C19H9Cl2F4N5O.C17H7Cl2F5N2O/c20-13-4-12(5-14(21)17(13)22)18(19(23,24)25)6-15(29-31-18)10-1-2-16(11(3-10)7-26)30-9-27-8-28-30;18-11-4-10(5-12(19)15(11)21)16(17(22,23)24)6-14(26-27-16)8-1-2-13(20)9(3-8)7-25/h1-5,8-9H,6H2;1-5H,6H2
InChIKeyUSAGOSMOZPHXLK-UHFFFAOYSA-N
MW891.36 g/mol
LogP10.89
Rot. Bonds5

About 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzonitrile;5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile

5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzonitrile;5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile (PubChem CID 87747885) has the molecular formula C36H16Cl4F9N7O2 and a molecular weight of 891.36 g/mol. Its IUPAC name is 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzonitrile;5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile.

Molecular Properties

Compound Name5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzonitrile;5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile
PubChem CID87747885
Molecular FormulaC36H16Cl4F9N7O2
Molecular Weight891.36 g/mol
Exact Mass889.00
IUPAC Name5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzonitrile;5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile
SMILESN#Cc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1-n1cncn1.N#Cc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C19H9Cl2F4N5O.C17H7Cl2F5N2O/c20-13-4-12(5-14(21)17(13)22)18(19(23,24)25)6-15(29-31-18)10-1-2-16(11(3-10)7-26)30-9-27-8-28-30;18-11-4-10(5-12(19)15(11)21)16(17(22,23)24)6-14(26-27-16)8-1-2-13(20)9(3-8)7-25/h1-5,8-9H,6H2;1-5H,6H2
InChIKeyUSAGOSMOZPHXLK-UHFFFAOYSA-N
XLogP10.89
TPSA121.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.36
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzonitrile;5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzonitrile;5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile?
The IUPAC name of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzonitrile;5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile (CID 87747885) is 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzonitrile;5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile.
What is the SMILES notation for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzonitrile;5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile?
The canonical SMILES for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzonitrile;5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile is N#Cc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1-n1cncn1.N#Cc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1F.
What is the InChIKey of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzonitrile;5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile?
The InChIKey is USAGOSMOZPHXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9Cl2F4N5O.C17H7Cl2F5N2O/c20-13-4-12(5-14(21)17(13)22)18(19(23,24)25)6-15(29-31-18)10-1-2-16(11(3-10)7-26)30-9-27-8-28-30;18-11-4-10(5-12(19)15(11)21)16(17(22,23)24)6-14(26-27-16)8-1-2-13(20)9(3-8)7-25/h1-5,8-9H,6H2;1-5H,6H2.
What are the key properties of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzonitrile;5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile?
5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzonitrile;5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile has a molecular weight of 891.36 g/mol, XLogP of 10.89, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzonitrile;5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile is sourced from PubChem (CID 87747885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).