2-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid

C14H6BrF2NO3 — CID 81339927

IUPAC2-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3c(F)cc(Br)cc3F)oc2c1
InChIInChI=1S/C14H6BrF2NO3/c15-7-4-8(16)12(9(17)5-7)13-18-10-2-1-6(14(19)20)3-11(10)21-13/h1-5H,(H,19,20)
InChIKeyQQCVZRUMESMBMS-UHFFFAOYSA-N
MW354.11 g/mol
LogP4.23
Rot. Bonds2

About 2-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid

2-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 81339927) has the molecular formula C14H6BrF2NO3 and a molecular weight of 354.11 g/mol. Its IUPAC name is 2-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID81339927
Molecular FormulaC14H6BrF2NO3
Molecular Weight354.11 g/mol
Exact Mass352.95
IUPAC Name2-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3c(F)cc(Br)cc3F)oc2c1
InChIInChI=1S/C14H6BrF2NO3/c15-7-4-8(16)12(9(17)5-7)13-18-10-2-1-6(14(19)20)3-11(10)21-13/h1-5H,(H,19,20)
InChIKeyQQCVZRUMESMBMS-UHFFFAOYSA-N
XLogP4.23
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.11
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid (CID 81339927) is 2-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(-c3c(F)cc(Br)cc3F)oc2c1.
What is the InChIKey of 2-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is QQCVZRUMESMBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6BrF2NO3/c15-7-4-8(16)12(9(17)5-7)13-18-10-2-1-6(14(19)20)3-11(10)21-13/h1-5H,(H,19,20).
What are the key properties of 2-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid?
2-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 354.11 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 81339927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).