3-propyl-2-(trichloromethyl)-2H-1,3-benzoxazole

C11H12Cl3NO — CID 121224214

IUPAC3-propyl-2-(trichloromethyl)-2H-1,3-benzoxazole
SMILESCCCN1c2ccccc2OC1C(Cl)(Cl)Cl
InChIInChI=1S/C11H12Cl3NO/c1-2-7-15-8-5-3-4-6-9(8)16-10(15)11(12,13)14/h3-6,10H,2,7H2,1H3
InChIKeyHFXHHDIYRKPZGP-UHFFFAOYSA-N
MW280.58 g/mol
LogP3.99
Rot. Bonds2

About 3-propyl-2-(trichloromethyl)-2H-1,3-benzoxazole

3-propyl-2-(trichloromethyl)-2H-1,3-benzoxazole (PubChem CID 121224214) has the molecular formula C11H12Cl3NO and a molecular weight of 280.58 g/mol. Its IUPAC name is 3-propyl-2-(trichloromethyl)-2H-1,3-benzoxazole.

Molecular Properties

Compound Name3-propyl-2-(trichloromethyl)-2H-1,3-benzoxazole
PubChem CID121224214
Molecular FormulaC11H12Cl3NO
Molecular Weight280.58 g/mol
Exact Mass279.00
IUPAC Name3-propyl-2-(trichloromethyl)-2H-1,3-benzoxazole
SMILESCCCN1c2ccccc2OC1C(Cl)(Cl)Cl
InChIInChI=1S/C11H12Cl3NO/c1-2-7-15-8-5-3-4-6-9(8)16-10(15)11(12,13)14/h3-6,10H,2,7H2,1H3
InChIKeyHFXHHDIYRKPZGP-UHFFFAOYSA-N
XLogP3.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.58
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-1-propyl-2,3-dihydroindole
CID 161026697
3-(4-chlorobutyl)-2H-1,3-benzoxazole-2-carbaldehyde
CID 174473058
4-methyl-5-phenyl-3-propyl-1,3-oxazolidin-2-one
CID 19370117
3-butyl-5-methyl-2-pentyl-3,4-dihydro-2H-1,5-benzoxazepine
CID 139228555
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-propylpiperazine;dihydrochloride
CID 52997126
3-propyl-2H-1,3-benzothiazole-2-thiol
CID 152670089
1-propyl-2,3-dihydroindole-2-carbaldehyde
CID 102567896
(2R)-1-propyl-2,3-dihydroindole-2-carbaldehyde
CID 99982020
2-methyl-4-pentyl-1,4-benzoxazin-3-one
CID 117007341
3-ethyl-2-[(1E,3E)-5-(3-ethyl-2H-1,3-benzoxazol-2-yl)penta-1,3-dienyl]-2H-1,3-benzoxazole
CID 58389374
4-methyl-2,3-dihydro-1,4-benzoxazine;propane
CID 143401269
2-chloro-1,3-diethyl-2H-benzimidazole
CID 69082202

Frequently Asked Questions

What is the IUPAC name of 3-propyl-2-(trichloromethyl)-2H-1,3-benzoxazole?
The IUPAC name of 3-propyl-2-(trichloromethyl)-2H-1,3-benzoxazole (CID 121224214) is 3-propyl-2-(trichloromethyl)-2H-1,3-benzoxazole.
What is the SMILES notation for 3-propyl-2-(trichloromethyl)-2H-1,3-benzoxazole?
The canonical SMILES for 3-propyl-2-(trichloromethyl)-2H-1,3-benzoxazole is CCCN1c2ccccc2OC1C(Cl)(Cl)Cl.
What is the InChIKey of 3-propyl-2-(trichloromethyl)-2H-1,3-benzoxazole?
The InChIKey is HFXHHDIYRKPZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3NO/c1-2-7-15-8-5-3-4-6-9(8)16-10(15)11(12,13)14/h3-6,10H,2,7H2,1H3.
What are the key properties of 3-propyl-2-(trichloromethyl)-2H-1,3-benzoxazole?
3-propyl-2-(trichloromethyl)-2H-1,3-benzoxazole has a molecular weight of 280.58 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-2-(trichloromethyl)-2H-1,3-benzoxazole is sourced from PubChem (CID 121224214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).