4-(2,2,2-trifluoroethoxy)-1,3-benzoxazole

C9H6F3NO2 — CID 138573152

IUPAC4-(2,2,2-trifluoroethoxy)-1,3-benzoxazole
SMILESFC(F)(F)COc1cccc2ocnc12
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)4-14-6-2-1-3-7-8(6)13-5-15-7/h1-3,5H,4H2
InChIKeyPENZQMOMXYJYIF-UHFFFAOYSA-N
MW217.15 g/mol
LogP2.77
Rot. Bonds2

About 4-(2,2,2-trifluoroethoxy)-1,3-benzoxazole

4-(2,2,2-trifluoroethoxy)-1,3-benzoxazole (PubChem CID 138573152) has the molecular formula C9H6F3NO2 and a molecular weight of 217.15 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethoxy)-1,3-benzoxazole.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethoxy)-1,3-benzoxazole
PubChem CID138573152
Molecular FormulaC9H6F3NO2
Molecular Weight217.15 g/mol
Exact Mass217.04
IUPAC Name4-(2,2,2-trifluoroethoxy)-1,3-benzoxazole
SMILESFC(F)(F)COc1cccc2ocnc12
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)4-14-6-2-1-3-7-8(6)13-5-15-7/h1-3,5H,4H2
InChIKeyPENZQMOMXYJYIF-UHFFFAOYSA-N
XLogP2.77
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(2,2,2-trifluoroethoxy)-1,3-benzoxazole 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-(2,2,2-trifluoroethoxy)-1,3-benzoxazole?
The IUPAC name of 4-(2,2,2-trifluoroethoxy)-1,3-benzoxazole (CID 138573152) is 4-(2,2,2-trifluoroethoxy)-1,3-benzoxazole.
What is the SMILES notation for 4-(2,2,2-trifluoroethoxy)-1,3-benzoxazole?
The canonical SMILES for 4-(2,2,2-trifluoroethoxy)-1,3-benzoxazole is FC(F)(F)COc1cccc2ocnc12.
What is the InChIKey of 4-(2,2,2-trifluoroethoxy)-1,3-benzoxazole?
The InChIKey is PENZQMOMXYJYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO2/c10-9(11,12)4-14-6-2-1-3-7-8(6)13-5-15-7/h1-3,5H,4H2.
What are the key properties of 4-(2,2,2-trifluoroethoxy)-1,3-benzoxazole?
4-(2,2,2-trifluoroethoxy)-1,3-benzoxazole has a molecular weight of 217.15 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethoxy)-1,3-benzoxazole is sourced from PubChem (CID 138573152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).