5-tert-butyl-4-(chloromethyl)-1,3-oxazole

C8H12ClNO — CID 79145143

IUPAC5-tert-butyl-4-(chloromethyl)-1,3-oxazole
SMILESCC(C)(C)c1ocnc1CCl
InChIInChI=1S/C8H12ClNO/c1-8(2,3)7-6(4-9)10-5-11-7/h5H,4H2,1-3H3
InChIKeyDAENJSGPEBONHZ-UHFFFAOYSA-N
MW173.64 g/mol
LogP2.71
Rot. Bonds1

About 5-tert-butyl-4-(chloromethyl)-1,3-oxazole

5-tert-butyl-4-(chloromethyl)-1,3-oxazole (PubChem CID 79145143) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is 5-tert-butyl-4-(chloromethyl)-1,3-oxazole.

Molecular Properties

Compound Name5-tert-butyl-4-(chloromethyl)-1,3-oxazole
PubChem CID79145143
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name5-tert-butyl-4-(chloromethyl)-1,3-oxazole
SMILESCC(C)(C)c1ocnc1CCl
InChIInChI=1S/C8H12ClNO/c1-8(2,3)7-6(4-9)10-5-11-7/h5H,4H2,1-3H3
InChIKeyDAENJSGPEBONHZ-UHFFFAOYSA-N
XLogP2.71
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-4-(chloromethyl)-1,3-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

5-Ethyl-4-methyloxazole
CID 207286
Oxazole, 5-(2-chloroethyl)-4-methyl-
CID 120387
4-(Chloromethyl)-5-cyclobutyl-1,3-oxazole
CID 79153117
4-(Chloromethyl)-5-(propan-2-yl)-1,3-oxazole
CID 71683235
Oxazole, 5-(2-chloroethyl)-4-(trifluoromethyl)-
CID 20557837
5-Tert-butyl-4-(1-fluoroethyl)-1,3-oxazole
CID 146379103
5-Tert-butyl-4-(trifluoromethyl)-1,3-oxazole
CID 146379139
5-Tert-butyl-4-(difluoromethyl)-1,3-oxazole
CID 153449492
4-(Difluoromethyl)-5-propan-2-yl-1,3-oxazole
CID 154623357
4-(Fluoromethyl)-5-propan-2-yl-1,3-oxazole
CID 169163575
4-(Chloromethyl)-5-cyclopropyl-1,3-oxazole
CID 71683236
4-(Chloromethyl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole
CID 79154135

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-(chloromethyl)-1,3-oxazole?
The IUPAC name of 5-tert-butyl-4-(chloromethyl)-1,3-oxazole (CID 79145143) is 5-tert-butyl-4-(chloromethyl)-1,3-oxazole.
What is the SMILES notation for 5-tert-butyl-4-(chloromethyl)-1,3-oxazole?
The canonical SMILES for 5-tert-butyl-4-(chloromethyl)-1,3-oxazole is CC(C)(C)c1ocnc1CCl.
What is the InChIKey of 5-tert-butyl-4-(chloromethyl)-1,3-oxazole?
The InChIKey is DAENJSGPEBONHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-8(2,3)7-6(4-9)10-5-11-7/h5H,4H2,1-3H3.
What are the key properties of 5-tert-butyl-4-(chloromethyl)-1,3-oxazole?
5-tert-butyl-4-(chloromethyl)-1,3-oxazole has a molecular weight of 173.64 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-(chloromethyl)-1,3-oxazole is sourced from PubChem (CID 79145143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).