3-ethoxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C16H12F3NO3 — CID 118183140

IUPAC3-ethoxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCCOc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C16H12F3NO3/c1-2-21-15-13-9-11(5-8-14(13)23-20-15)10-3-6-12(7-4-10)22-16(17,18)19/h3-9H,2H2,1H3
InChIKeyRTNZECMZTFGUNW-UHFFFAOYSA-N
MW323.27 g/mol
LogP4.79
Rot. Bonds4

About 3-ethoxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

3-ethoxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118183140) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is 3-ethoxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-ethoxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118183140
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Name3-ethoxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCCOc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C16H12F3NO3/c1-2-21-15-13-9-11(5-8-14(13)23-20-15)10-3-6-12(7-4-10)22-16(17,18)19/h3-9H,2H2,1H3
InChIKeyRTNZECMZTFGUNW-UHFFFAOYSA-N
XLogP4.79
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-ethoxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118183140) is 3-ethoxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-ethoxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-ethoxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is CCOc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of 3-ethoxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is RTNZECMZTFGUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3/c1-2-21-15-13-9-11(5-8-14(13)23-20-15)10-3-6-12(7-4-10)22-16(17,18)19/h3-9H,2H2,1H3.
What are the key properties of 3-ethoxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-ethoxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 323.27 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118183140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).