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

C9H6F3NO2 — CID 91403919

IUPAC4-(2,2,2-trifluoroethoxy)-1,2-benzoxazole
SMILESFC(F)(F)COc1cccc2oncc12
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)5-14-7-2-1-3-8-6(7)4-13-15-8/h1-4H,5H2
InChIKeyILAGQGQYFZSUIP-UHFFFAOYSA-N
MW217.15 g/mol
LogP2.77
Rot. Bonds2

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

4-(2,2,2-trifluoroethoxy)-1,2-benzoxazole (PubChem CID 91403919) has the molecular formula C9H6F3NO2 and a molecular weight of 217.15 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethoxy)-1,2-benzoxazole.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethoxy)-1,2-benzoxazole
PubChem CID91403919
Molecular FormulaC9H6F3NO2
Molecular Weight217.15 g/mol
Exact Mass217.04
IUPAC Name4-(2,2,2-trifluoroethoxy)-1,2-benzoxazole
SMILESFC(F)(F)COc1cccc2oncc12
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)5-14-7-2-1-3-8-6(7)4-13-15-8/h1-4H,5H2
InChIKeyILAGQGQYFZSUIP-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

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Related Compounds

4-Methoxy-1,2-benzoxazol-3-amine
CID 2779751
3-[(1-Butylpiperidin-4-yl)methoxy]-4-cyclobutyloxy-1,2-benzoxazole
CID 71450132
3-[(1-Butylpiperidin-4-yl)methoxy]-4-(cyclobutylmethoxy)-1,2-benzoxazole
CID 71462650
3-[(1-Butylpiperidin-4-yl)methoxy]-4-(2-methylpropoxy)-1,2-benzoxazole
CID 71462651
5-(2-Butoxy-phenyl)-isoxazole
CID 11183547
3-[(1-Butylpiperidin-4-yl)methoxy]-4-(2,2-dimethylpropoxy)-1,2-benzoxazole
CID 71460941
5-(5-Ethyl-4-methoxy-2-phenylmethoxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazole
CID 11165931
3-Octoxy-1,2-benzoxazole
CID 57400169
Benz[d]isoxazole, 4-benzyloxy-3-methyl-
CID 365035
4-(trifluoromethyl)-4H-chromeno[3,4-d][1,2]oxazol-4-ol
CID 16762721
5-[5-Fluoro-2-(prop-2-yn-1-yloxy)phenyl]isoxazole
CID 138455242
2-(1,2-Benzoxazol-3-yloxy)ethanamine
CID 15871133

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethoxy)-1,2-benzoxazole?
The IUPAC name of 4-(2,2,2-trifluoroethoxy)-1,2-benzoxazole (CID 91403919) is 4-(2,2,2-trifluoroethoxy)-1,2-benzoxazole.
What is the SMILES notation for 4-(2,2,2-trifluoroethoxy)-1,2-benzoxazole?
The canonical SMILES for 4-(2,2,2-trifluoroethoxy)-1,2-benzoxazole is FC(F)(F)COc1cccc2oncc12.
What is the InChIKey of 4-(2,2,2-trifluoroethoxy)-1,2-benzoxazole?
The InChIKey is ILAGQGQYFZSUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO2/c10-9(11,12)5-14-7-2-1-3-8-6(7)4-13-15-8/h1-4H,5H2.
What are the key properties of 4-(2,2,2-trifluoroethoxy)-1,2-benzoxazole?
4-(2,2,2-trifluoroethoxy)-1,2-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)-1,2-benzoxazole is sourced from PubChem (CID 91403919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).