3-methyl-4-nitro-5-[3,3,3-trifluoro-2-(nitromethyl)-2-phenylpropyl]-1,2-oxazole

C14H12F3N3O5 — CID 132526894

IUPAC3-methyl-4-nitro-5-[3,3,3-trifluoro-2-(nitromethyl)-2-phenylpropyl]-1,2-oxazole
SMILESCc1noc(CC(C[N+](=O)[O-])(c2ccccc2)C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C14H12F3N3O5/c1-9-12(20(23)24)11(25-18-9)7-13(8-19(21)22,14(15,16)17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyTVYRQRJJQDWUMS-UHFFFAOYSA-N
MW359.26 g/mol
LogP3.21
Rot. Bonds6

About 3-methyl-4-nitro-5-[3,3,3-trifluoro-2-(nitromethyl)-2-phenylpropyl]-1,2-oxazole

3-methyl-4-nitro-5-[3,3,3-trifluoro-2-(nitromethyl)-2-phenylpropyl]-1,2-oxazole (PubChem CID 132526894) has the molecular formula C14H12F3N3O5 and a molecular weight of 359.26 g/mol. Its IUPAC name is 3-methyl-4-nitro-5-[3,3,3-trifluoro-2-(nitromethyl)-2-phenylpropyl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-4-nitro-5-[3,3,3-trifluoro-2-(nitromethyl)-2-phenylpropyl]-1,2-oxazole
PubChem CID132526894
Molecular FormulaC14H12F3N3O5
Molecular Weight359.26 g/mol
Exact Mass359.07
IUPAC Name3-methyl-4-nitro-5-[3,3,3-trifluoro-2-(nitromethyl)-2-phenylpropyl]-1,2-oxazole
SMILESCc1noc(CC(C[N+](=O)[O-])(c2ccccc2)C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C14H12F3N3O5/c1-9-12(20(23)24)11(25-18-9)7-13(8-19(21)22,14(15,16)17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyTVYRQRJJQDWUMS-UHFFFAOYSA-N
XLogP3.21
TPSA112.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-methyl-4-nitro-5-[3,3,3-trifluoro-2-(nitromethyl)-2-phenylpropyl]-1,2-oxazole?
The IUPAC name of 3-methyl-4-nitro-5-[3,3,3-trifluoro-2-(nitromethyl)-2-phenylpropyl]-1,2-oxazole (CID 132526894) is 3-methyl-4-nitro-5-[3,3,3-trifluoro-2-(nitromethyl)-2-phenylpropyl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-4-nitro-5-[3,3,3-trifluoro-2-(nitromethyl)-2-phenylpropyl]-1,2-oxazole?
The canonical SMILES for 3-methyl-4-nitro-5-[3,3,3-trifluoro-2-(nitromethyl)-2-phenylpropyl]-1,2-oxazole is Cc1noc(CC(C[N+](=O)[O-])(c2ccccc2)C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-5-[3,3,3-trifluoro-2-(nitromethyl)-2-phenylpropyl]-1,2-oxazole?
The InChIKey is TVYRQRJJQDWUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O5/c1-9-12(20(23)24)11(25-18-9)7-13(8-19(21)22,14(15,16)17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 3-methyl-4-nitro-5-[3,3,3-trifluoro-2-(nitromethyl)-2-phenylpropyl]-1,2-oxazole?
3-methyl-4-nitro-5-[3,3,3-trifluoro-2-(nitromethyl)-2-phenylpropyl]-1,2-oxazole has a molecular weight of 359.26 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-5-[3,3,3-trifluoro-2-(nitromethyl)-2-phenylpropyl]-1,2-oxazole is sourced from PubChem (CID 132526894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).