6-fluoro-2-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-1,3-benzoxazole

C12H10F4N2O2 — CID 171996704

IUPAC6-fluoro-2-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-1,3-benzoxazole
SMILESCOC1(C(F)(F)F)CN(c2nc3ccc(F)cc3o2)C1
InChIInChI=1S/C12H10F4N2O2/c1-19-11(12(14,15)16)5-18(6-11)10-17-8-3-2-7(13)4-9(8)20-10/h2-4H,5-6H2,1H3
InChIKeyQXMLNKUEXFEJGS-UHFFFAOYSA-N
MW290.22 g/mol
LogP2.73
Rot. Bonds2

About 6-fluoro-2-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-1,3-benzoxazole

6-fluoro-2-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-1,3-benzoxazole (PubChem CID 171996704) has the molecular formula C12H10F4N2O2 and a molecular weight of 290.22 g/mol. Its IUPAC name is 6-fluoro-2-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-fluoro-2-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-1,3-benzoxazole
PubChem CID171996704
Molecular FormulaC12H10F4N2O2
Molecular Weight290.22 g/mol
Exact Mass290.07
IUPAC Name6-fluoro-2-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-1,3-benzoxazole
SMILESCOC1(C(F)(F)F)CN(c2nc3ccc(F)cc3o2)C1
InChIInChI=1S/C12H10F4N2O2/c1-19-11(12(14,15)16)5-18(6-11)10-17-8-3-2-7(13)4-9(8)20-10/h2-4H,5-6H2,1H3
InChIKeyQXMLNKUEXFEJGS-UHFFFAOYSA-N
XLogP2.73
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-1,3-benzoxazole?
The IUPAC name of 6-fluoro-2-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-1,3-benzoxazole (CID 171996704) is 6-fluoro-2-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 6-fluoro-2-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 6-fluoro-2-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-1,3-benzoxazole is COC1(C(F)(F)F)CN(c2nc3ccc(F)cc3o2)C1.
What is the InChIKey of 6-fluoro-2-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-1,3-benzoxazole?
The InChIKey is QXMLNKUEXFEJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N2O2/c1-19-11(12(14,15)16)5-18(6-11)10-17-8-3-2-7(13)4-9(8)20-10/h2-4H,5-6H2,1H3.
What are the key properties of 6-fluoro-2-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-1,3-benzoxazole?
6-fluoro-2-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-1,3-benzoxazole has a molecular weight of 290.22 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 171996704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).