6-bromo-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide

C12H9BrFN3O2 — CID 68584962

IUPAC6-bromo-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide
SMILESCc1c(Br)c(F)c2oc(C(=O)N(C)C)nc2c1C#N
InChIInChI=1S/C12H9BrFN3O2/c1-5-6(4-15)9-10(8(14)7(5)13)19-11(16-9)12(18)17(2)3/h1-3H3
InChIKeyDJIBQBYYZKNQDF-UHFFFAOYSA-N
MW326.13 g/mol
LogP2.61
Rot. Bonds1

About 6-bromo-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide

6-bromo-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide (PubChem CID 68584962) has the molecular formula C12H9BrFN3O2 and a molecular weight of 326.13 g/mol. Its IUPAC name is 6-bromo-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide.

Molecular Properties

Compound Name6-bromo-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide
PubChem CID68584962
Molecular FormulaC12H9BrFN3O2
Molecular Weight326.13 g/mol
Exact Mass324.99
IUPAC Name6-bromo-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide
SMILESCc1c(Br)c(F)c2oc(C(=O)N(C)C)nc2c1C#N
InChIInChI=1S/C12H9BrFN3O2/c1-5-6(4-15)9-10(8(14)7(5)13)19-11(16-9)12(18)17(2)3/h1-3H3
InChIKeyDJIBQBYYZKNQDF-UHFFFAOYSA-N
XLogP2.61
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.13
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide?
The IUPAC name of 6-bromo-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide (CID 68584962) is 6-bromo-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide.
What is the SMILES notation for 6-bromo-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide?
The canonical SMILES for 6-bromo-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide is Cc1c(Br)c(F)c2oc(C(=O)N(C)C)nc2c1C#N.
What is the InChIKey of 6-bromo-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide?
The InChIKey is DJIBQBYYZKNQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3O2/c1-5-6(4-15)9-10(8(14)7(5)13)19-11(16-9)12(18)17(2)3/h1-3H3.
What are the key properties of 6-bromo-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide?
6-bromo-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide has a molecular weight of 326.13 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 68584962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).