5-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole

C11H7F3N2O3 — CID 164672586

IUPAC5-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESCc1onc(-c2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H7F3N2O3/c1-6-10(16(17)18)9(15-19-6)7-2-4-8(5-3-7)11(12,13)14/h2-5H,1H3
InChIKeyBXECLLROXVXDFK-UHFFFAOYSA-N
MW272.18 g/mol
LogP3.58
Rot. Bonds2

About 5-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole

5-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole (PubChem CID 164672586) has the molecular formula C11H7F3N2O3 and a molecular weight of 272.18 g/mol. Its IUPAC name is 5-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole
PubChem CID164672586
Molecular FormulaC11H7F3N2O3
Molecular Weight272.18 g/mol
Exact Mass272.04
IUPAC Name5-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESCc1onc(-c2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H7F3N2O3/c1-6-10(16(17)18)9(15-19-6)7-2-4-8(5-3-7)11(12,13)14/h2-5H,1H3
InChIKeyBXECLLROXVXDFK-UHFFFAOYSA-N
XLogP3.58
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 53.58
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'}

Analyze 5-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-p-Tolyl-isoxazole-4,5-dione dioxime
CID 562341
3-Phenyl-5-(trifluoromethyl)isoxazole
CID 878212
5-Methyl-3-phenyl-4-isoxazolamine
CID 2747584
3-Methyl-4-nitro-5-(4-methylstyryl)isoxazole
CID 1779986
4-Isocyanato-5-methyl-3-phenyl-1,2-oxazole
CID 2776145
5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 5703061
4-Nitro-3-(4-nitro-phenyl)-5-trifluoromethyl-isoxazole
CID 44379783
3,5-Bis(pentafluorophenyl)-4-nitroisoxazole
CID 129663761
3-Pentafluorophenyl-5-phenyl-4-nitroisoxazole
CID 129829412
5-Aminomethyl-3-(4-trifluoromethylphenyl) isoxazole
CID 20339721
3-Methyl-4-nitro-5-[3,3,3-trifluoro-2-(nitromethyl)-2-phenylpropyl]-1,2-oxazole
CID 132526894
2,2-Difluoro-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylethanone
CID 150565506

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole?
The IUPAC name of 5-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole (CID 164672586) is 5-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole?
The canonical SMILES for 5-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole is Cc1onc(-c2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 5-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole?
The InChIKey is BXECLLROXVXDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3/c1-6-10(16(17)18)9(15-19-6)7-2-4-8(5-3-7)11(12,13)14/h2-5H,1H3.
What are the key properties of 5-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole?
5-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole has a molecular weight of 272.18 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 164672586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).