6-bromo-7-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile

C13H12BrFN2O2 — CID 68585003

IUPAC6-bromo-7-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile
SMILESCc1c(Br)c(F)c2oc(C(C)(C)CO)nc2c1C#N
InChIInChI=1S/C13H12BrFN2O2/c1-6-7(4-16)10-11(9(15)8(6)14)19-12(17-10)13(2,3)5-18/h18H,5H2,1-3H3
InChIKeyVIWYOUDYXPLCJR-UHFFFAOYSA-N
MW327.15 g/mol
LogP3.18
Rot. Bonds2

About 6-bromo-7-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile

6-bromo-7-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile (PubChem CID 68585003) has the molecular formula C13H12BrFN2O2 and a molecular weight of 327.15 g/mol. Its IUPAC name is 6-bromo-7-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

Compound Name6-bromo-7-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile
PubChem CID68585003
Molecular FormulaC13H12BrFN2O2
Molecular Weight327.15 g/mol
Exact Mass326.01
IUPAC Name6-bromo-7-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile
SMILESCc1c(Br)c(F)c2oc(C(C)(C)CO)nc2c1C#N
InChIInChI=1S/C13H12BrFN2O2/c1-6-7(4-16)10-11(9(15)8(6)14)19-12(17-10)13(2,3)5-18/h18H,5H2,1-3H3
InChIKeyVIWYOUDYXPLCJR-UHFFFAOYSA-N
XLogP3.18
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile?
The IUPAC name of 6-bromo-7-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile (CID 68585003) is 6-bromo-7-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile.
What is the SMILES notation for 6-bromo-7-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile?
The canonical SMILES for 6-bromo-7-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile is Cc1c(Br)c(F)c2oc(C(C)(C)CO)nc2c1C#N.
What is the InChIKey of 6-bromo-7-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile?
The InChIKey is VIWYOUDYXPLCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2/c1-6-7(4-16)10-11(9(15)8(6)14)19-12(17-10)13(2,3)5-18/h18H,5H2,1-3H3.
What are the key properties of 6-bromo-7-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile?
6-bromo-7-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile has a molecular weight of 327.15 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 68585003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).