5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

C10H5Cl2F4NO — CID 141313211

IUPAC5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESFc1c(Cl)cc(C2(C(F)(F)F)CC=NO2)cc1Cl
InChIInChI=1S/C10H5Cl2F4NO/c11-6-3-5(4-7(12)8(6)13)9(10(14,15)16)1-2-17-18-9/h2-4H,1H2
InChIKeyMSZGXAGUDQTXTJ-UHFFFAOYSA-N
MW302.05 g/mol
LogP4.30
Rot. Bonds1

About 5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 141313211) has the molecular formula C10H5Cl2F4NO and a molecular weight of 302.05 g/mol. Its IUPAC name is 5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID141313211
Molecular FormulaC10H5Cl2F4NO
Molecular Weight302.05 g/mol
Exact Mass300.97
IUPAC Name5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESFc1c(Cl)cc(C2(C(F)(F)F)CC=NO2)cc1Cl
InChIInChI=1S/C10H5Cl2F4NO/c11-6-3-5(4-7(12)8(6)13)9(10(14,15)16)1-2-17-18-9/h2-4H,1H2
InChIKeyMSZGXAGUDQTXTJ-UHFFFAOYSA-N
XLogP4.30
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.05
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (CID 141313211) is 5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is Fc1c(Cl)cc(C2(C(F)(F)F)CC=NO2)cc1Cl.
What is the InChIKey of 5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is MSZGXAGUDQTXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2F4NO/c11-6-3-5(4-7(12)8(6)13)9(10(14,15)16)1-2-17-18-9/h2-4H,1H2.
What are the key properties of 5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 302.05 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 141313211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).