4-(4-tert-butylphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazine

C15H18Cl3NO — CID 164676538

IUPAC4-(4-tert-butylphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazine
SMILESCC(C)(C)c1ccc(C2CCOC(C(Cl)(Cl)Cl)=N2)cc1
InChIInChI=1S/C15H18Cl3NO/c1-14(2,3)11-6-4-10(5-7-11)12-8-9-20-13(19-12)15(16,17)18/h4-7,12H,8-9H2,1-3H3
InChIKeyISGRBPJQPSUILA-UHFFFAOYSA-N
MW334.67 g/mol
LogP5.21
Rot. Bonds1

About 4-(4-tert-butylphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazine

4-(4-tert-butylphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazine (PubChem CID 164676538) has the molecular formula C15H18Cl3NO and a molecular weight of 334.67 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazine.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazine
PubChem CID164676538
Molecular FormulaC15H18Cl3NO
Molecular Weight334.67 g/mol
Exact Mass333.05
IUPAC Name4-(4-tert-butylphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazine
SMILESCC(C)(C)c1ccc(C2CCOC(C(Cl)(Cl)Cl)=N2)cc1
InChIInChI=1S/C15H18Cl3NO/c1-14(2,3)11-6-4-10(5-7-11)12-8-9-20-13(19-12)15(16,17)18/h4-7,12H,8-9H2,1-3H3
InChIKeyISGRBPJQPSUILA-UHFFFAOYSA-N
XLogP5.21
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.67
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-tert-butylphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazine?
The IUPAC name of 4-(4-tert-butylphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazine (CID 164676538) is 4-(4-tert-butylphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazine.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazine?
The canonical SMILES for 4-(4-tert-butylphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazine is CC(C)(C)c1ccc(C2CCOC(C(Cl)(Cl)Cl)=N2)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazine?
The InChIKey is ISGRBPJQPSUILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl3NO/c1-14(2,3)11-6-4-10(5-7-11)12-8-9-20-13(19-12)15(16,17)18/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazine?
4-(4-tert-butylphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazine has a molecular weight of 334.67 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazine is sourced from PubChem (CID 164676538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).