5-(dichloromethyl)-3-[4-[3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]-1,2,4-oxadiazole

C19H9Cl2F4N3O2 — CID 87593116

IUPAC5-(dichloromethyl)-3-[4-[3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]-1,2,4-oxadiazole
SMILESFc1cccc(C(F)(F)F)c1-c1cc(-c2ccc(-c3noc(C(Cl)Cl)n3)cc2)on1
InChIInChI=1S/C19H9Cl2F4N3O2/c20-16(21)18-26-17(28-30-18)10-6-4-9(5-7-10)14-8-13(27-29-14)15-11(19(23,24)25)2-1-3-12(15)22/h1-8,16H
InChIKeyHGYPNSHRLYRKFR-UHFFFAOYSA-N
MW458.20 g/mol
LogP6.69
Rot. Bonds4

About 5-(dichloromethyl)-3-[4-[3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]-1,2,4-oxadiazole

5-(dichloromethyl)-3-[4-[3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]-1,2,4-oxadiazole (PubChem CID 87593116) has the molecular formula C19H9Cl2F4N3O2 and a molecular weight of 458.20 g/mol. Its IUPAC name is 5-(dichloromethyl)-3-[4-[3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(dichloromethyl)-3-[4-[3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]-1,2,4-oxadiazole
PubChem CID87593116
Molecular FormulaC19H9Cl2F4N3O2
Molecular Weight458.20 g/mol
Exact Mass457.00
IUPAC Name5-(dichloromethyl)-3-[4-[3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]-1,2,4-oxadiazole
SMILESFc1cccc(C(F)(F)F)c1-c1cc(-c2ccc(-c3noc(C(Cl)Cl)n3)cc2)on1
InChIInChI=1S/C19H9Cl2F4N3O2/c20-16(21)18-26-17(28-30-18)10-6-4-9(5-7-10)14-8-13(27-29-14)15-11(19(23,24)25)2-1-3-12(15)22/h1-8,16H
InChIKeyHGYPNSHRLYRKFR-UHFFFAOYSA-N
XLogP6.69
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.20
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(dichloromethyl)-3-[4-[3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(dichloromethyl)-3-[4-[3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]-1,2,4-oxadiazole (CID 87593116) is 5-(dichloromethyl)-3-[4-[3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(dichloromethyl)-3-[4-[3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(dichloromethyl)-3-[4-[3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]-1,2,4-oxadiazole is Fc1cccc(C(F)(F)F)c1-c1cc(-c2ccc(-c3noc(C(Cl)Cl)n3)cc2)on1.
What is the InChIKey of 5-(dichloromethyl)-3-[4-[3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]-1,2,4-oxadiazole?
The InChIKey is HGYPNSHRLYRKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9Cl2F4N3O2/c20-16(21)18-26-17(28-30-18)10-6-4-9(5-7-10)14-8-13(27-29-14)15-11(19(23,24)25)2-1-3-12(15)22/h1-8,16H.
What are the key properties of 5-(dichloromethyl)-3-[4-[3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]-1,2,4-oxadiazole?
5-(dichloromethyl)-3-[4-[3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]-1,2,4-oxadiazole has a molecular weight of 458.20 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dichloromethyl)-3-[4-[3-[2-fluoro-6-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 87593116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).