5-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-3-methyl-4-nitro-1,2-oxazole

C13H8ClF3N2O3 — CID 141443443

IUPAC5-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCc1noc(C=C(c2ccc(Cl)cc2)C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C13H8ClF3N2O3/c1-7-12(19(20)21)11(22-18-7)6-10(13(15,16)17)8-2-4-9(14)5-3-8/h2-6H,1H3
InChIKeyILKWERFOQAHNHC-UHFFFAOYSA-N
MW332.67 g/mol
LogP4.65
Rot. Bonds3

About 5-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-3-methyl-4-nitro-1,2-oxazole

5-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-3-methyl-4-nitro-1,2-oxazole (PubChem CID 141443443) has the molecular formula C13H8ClF3N2O3 and a molecular weight of 332.67 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-3-methyl-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-3-methyl-4-nitro-1,2-oxazole
PubChem CID141443443
Molecular FormulaC13H8ClF3N2O3
Molecular Weight332.67 g/mol
Exact Mass332.02
IUPAC Name5-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCc1noc(C=C(c2ccc(Cl)cc2)C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C13H8ClF3N2O3/c1-7-12(19(20)21)11(22-18-7)6-10(13(15,16)17)8-2-4-9(14)5-3-8/h2-6H,1H3
InChIKeyILKWERFOQAHNHC-UHFFFAOYSA-N
XLogP4.65
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-3-methyl-4-nitro-1,2-oxazole?
The IUPAC name of 5-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-3-methyl-4-nitro-1,2-oxazole (CID 141443443) is 5-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-3-methyl-4-nitro-1,2-oxazole.
What is the SMILES notation for 5-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-3-methyl-4-nitro-1,2-oxazole?
The canonical SMILES for 5-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-3-methyl-4-nitro-1,2-oxazole is Cc1noc(C=C(c2ccc(Cl)cc2)C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 5-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-3-methyl-4-nitro-1,2-oxazole?
The InChIKey is ILKWERFOQAHNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O3/c1-7-12(19(20)21)11(22-18-7)6-10(13(15,16)17)8-2-4-9(14)5-3-8/h2-6H,1H3.
What are the key properties of 5-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-3-methyl-4-nitro-1,2-oxazole?
5-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-3-methyl-4-nitro-1,2-oxazole has a molecular weight of 332.67 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-3-methyl-4-nitro-1,2-oxazole is sourced from PubChem (CID 141443443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).