2-(chloromethyl)-7-(trifluoromethyl)-1,3-benzoxazole

C9H5ClF3NO — CID 118848522

IUPAC2-(chloromethyl)-7-(trifluoromethyl)-1,3-benzoxazole
SMILESFC(F)(F)c1cccc2nc(CCl)oc12
InChIInChI=1S/C9H5ClF3NO/c10-4-7-14-6-3-1-2-5(8(6)15-7)9(11,12)13/h1-3H,4H2
InChIKeyFYVHVCCBWDATQB-UHFFFAOYSA-N
MW235.59 g/mol
LogP3.59
Rot. Bonds1

About 2-(chloromethyl)-7-(trifluoromethyl)-1,3-benzoxazole

2-(chloromethyl)-7-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 118848522) has the molecular formula C9H5ClF3NO and a molecular weight of 235.59 g/mol. Its IUPAC name is 2-(chloromethyl)-7-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(chloromethyl)-7-(trifluoromethyl)-1,3-benzoxazole
PubChem CID118848522
Molecular FormulaC9H5ClF3NO
Molecular Weight235.59 g/mol
Exact Mass235.00
IUPAC Name2-(chloromethyl)-7-(trifluoromethyl)-1,3-benzoxazole
SMILESFC(F)(F)c1cccc2nc(CCl)oc12
InChIInChI=1S/C9H5ClF3NO/c10-4-7-14-6-3-1-2-5(8(6)15-7)9(11,12)13/h1-3H,4H2
InChIKeyFYVHVCCBWDATQB-UHFFFAOYSA-N
XLogP3.59
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.59
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-7-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-(chloromethyl)-7-(trifluoromethyl)-1,3-benzoxazole (CID 118848522) is 2-(chloromethyl)-7-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(chloromethyl)-7-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(chloromethyl)-7-(trifluoromethyl)-1,3-benzoxazole is FC(F)(F)c1cccc2nc(CCl)oc12.
What is the InChIKey of 2-(chloromethyl)-7-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is FYVHVCCBWDATQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3NO/c10-4-7-14-6-3-1-2-5(8(6)15-7)9(11,12)13/h1-3H,4H2.
What are the key properties of 2-(chloromethyl)-7-(trifluoromethyl)-1,3-benzoxazole?
2-(chloromethyl)-7-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 235.59 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-7-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 118848522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).