2'-bromo-4'-fluoro-7'-methylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

C16H12BrFN2O2 — CID 70228013

IUPAC2'-bromo-4'-fluoro-7'-methylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCc1ccc2c(c1)C1(COC(N)=N1)c1cc(Br)cc(F)c1O2
InChIInChI=1S/C16H12BrFN2O2/c1-8-2-3-13-10(4-8)16(7-21-15(19)20-16)11-5-9(17)6-12(18)14(11)22-13/h2-6H,7H2,1H3,(H2,19,20)
InChIKeyWVZDYNZPCVTSJC-UHFFFAOYSA-N
MW363.19 g/mol
LogP3.59
Rot. Bonds

About 2'-bromo-4'-fluoro-7'-methylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

2'-bromo-4'-fluoro-7'-methylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (PubChem CID 70228013) has the molecular formula C16H12BrFN2O2 and a molecular weight of 363.19 g/mol. Its IUPAC name is 2'-bromo-4'-fluoro-7'-methylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.

Molecular Properties

Compound Name2'-bromo-4'-fluoro-7'-methylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
PubChem CID70228013
Molecular FormulaC16H12BrFN2O2
Molecular Weight363.19 g/mol
Exact Mass362.01
IUPAC Name2'-bromo-4'-fluoro-7'-methylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCc1ccc2c(c1)C1(COC(N)=N1)c1cc(Br)cc(F)c1O2
InChIInChI=1S/C16H12BrFN2O2/c1-8-2-3-13-10(4-8)16(7-21-15(19)20-16)11-5-9(17)6-12(18)14(11)22-13/h2-6H,7H2,1H3,(H2,19,20)
InChIKeyWVZDYNZPCVTSJC-UHFFFAOYSA-N
XLogP3.59
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.19
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2'-bromo-4'-fluoro-7'-methylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The IUPAC name of 2'-bromo-4'-fluoro-7'-methylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (CID 70228013) is 2'-bromo-4'-fluoro-7'-methylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.
What is the SMILES notation for 2'-bromo-4'-fluoro-7'-methylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The canonical SMILES for 2'-bromo-4'-fluoro-7'-methylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is Cc1ccc2c(c1)C1(COC(N)=N1)c1cc(Br)cc(F)c1O2.
What is the InChIKey of 2'-bromo-4'-fluoro-7'-methylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The InChIKey is WVZDYNZPCVTSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O2/c1-8-2-3-13-10(4-8)16(7-21-15(19)20-16)11-5-9(17)6-12(18)14(11)22-13/h2-6H,7H2,1H3,(H2,19,20).
What are the key properties of 2'-bromo-4'-fluoro-7'-methylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
2'-bromo-4'-fluoro-7'-methylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine has a molecular weight of 363.19 g/mol, XLogP of 3.59, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-bromo-4'-fluoro-7'-methylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is sourced from PubChem (CID 70228013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).