1-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]ethanone

C10H6F3NO2 — CID 119014536

IUPAC1-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]ethanone
SMILESCC(=O)c1nc2c(C(F)(F)F)cccc2o1
InChIInChI=1S/C10H6F3NO2/c1-5(15)9-14-8-6(10(11,12)13)3-2-4-7(8)16-9/h2-4H,1H3
InChIKeyMFKDAHQXTAEJQB-UHFFFAOYSA-N
MW229.16 g/mol
LogP3.05
Rot. Bonds1

About 1-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]ethanone

1-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]ethanone (PubChem CID 119014536) has the molecular formula C10H6F3NO2 and a molecular weight of 229.16 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]ethanone
PubChem CID119014536
Molecular FormulaC10H6F3NO2
Molecular Weight229.16 g/mol
Exact Mass229.04
IUPAC Name1-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]ethanone
SMILESCC(=O)c1nc2c(C(F)(F)F)cccc2o1
InChIInChI=1S/C10H6F3NO2/c1-5(15)9-14-8-6(10(11,12)13)3-2-4-7(8)16-9/h2-4H,1H3
InChIKeyMFKDAHQXTAEJQB-UHFFFAOYSA-N
XLogP3.05
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]ethanone?
The IUPAC name of 1-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]ethanone (CID 119014536) is 1-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]ethanone.
What is the SMILES notation for 1-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]ethanone?
The canonical SMILES for 1-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]ethanone is CC(=O)c1nc2c(C(F)(F)F)cccc2o1.
What is the InChIKey of 1-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]ethanone?
The InChIKey is MFKDAHQXTAEJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO2/c1-5(15)9-14-8-6(10(11,12)13)3-2-4-7(8)16-9/h2-4H,1H3.
What are the key properties of 1-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]ethanone?
1-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]ethanone has a molecular weight of 229.16 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)-1,3-benzoxazol-2-yl]ethanone is sourced from PubChem (CID 119014536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).