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

C14H14BrFN2O2 — CID 68584617

IUPAC6-bromo-7-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile
SMILESCOCC(C)(C)c1nc2c(C#N)c(C)c(Br)c(F)c2o1
InChIInChI=1S/C14H14BrFN2O2/c1-7-8(5-17)11-12(10(16)9(7)15)20-13(18-11)14(2,3)6-19-4/h6H2,1-4H3
InChIKeySSDQDFJFCKSMGJ-UHFFFAOYSA-N
MW341.18 g/mol
LogP3.83
Rot. Bonds3

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

6-bromo-7-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile (PubChem CID 68584617) has the molecular formula C14H14BrFN2O2 and a molecular weight of 341.18 g/mol. Its IUPAC name is 6-bromo-7-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

Compound Name6-bromo-7-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile
PubChem CID68584617
Molecular FormulaC14H14BrFN2O2
Molecular Weight341.18 g/mol
Exact Mass340.02
IUPAC Name6-bromo-7-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile
SMILESCOCC(C)(C)c1nc2c(C#N)c(C)c(Br)c(F)c2o1
InChIInChI=1S/C14H14BrFN2O2/c1-7-8(5-17)11-12(10(16)9(7)15)20-13(18-11)14(2,3)6-19-4/h6H2,1-4H3
InChIKeySSDQDFJFCKSMGJ-UHFFFAOYSA-N
XLogP3.83
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile?
The IUPAC name of 6-bromo-7-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile (CID 68584617) is 6-bromo-7-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile.
What is the SMILES notation for 6-bromo-7-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile?
The canonical SMILES for 6-bromo-7-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile is COCC(C)(C)c1nc2c(C#N)c(C)c(Br)c(F)c2o1.
What is the InChIKey of 6-bromo-7-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile?
The InChIKey is SSDQDFJFCKSMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O2/c1-7-8(5-17)11-12(10(16)9(7)15)20-13(18-11)14(2,3)6-19-4/h6H2,1-4H3.
What are the key properties of 6-bromo-7-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile?
6-bromo-7-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile has a molecular weight of 341.18 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-5-methyl-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 68584617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).