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

C14H7BrFNO3 — CID 114561381

IUPAC2-(2-bromo-6-fluorophenyl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3c(F)cccc3Br)oc2c1
InChIInChI=1S/C14H7BrFNO3/c15-8-2-1-3-9(16)12(8)13-17-10-5-4-7(14(18)19)6-11(10)20-13/h1-6H,(H,18,19)
InChIKeyFBWLHTPJZIZLFZ-UHFFFAOYSA-N
MW336.12 g/mol
LogP4.09
Rot. Bonds2

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

2-(2-bromo-6-fluorophenyl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 114561381) has the molecular formula C14H7BrFNO3 and a molecular weight of 336.12 g/mol. Its IUPAC name is 2-(2-bromo-6-fluorophenyl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(2-bromo-6-fluorophenyl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID114561381
Molecular FormulaC14H7BrFNO3
Molecular Weight336.12 g/mol
Exact Mass334.96
IUPAC Name2-(2-bromo-6-fluorophenyl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3c(F)cccc3Br)oc2c1
InChIInChI=1S/C14H7BrFNO3/c15-8-2-1-3-9(16)12(8)13-17-10-5-4-7(14(18)19)6-11(10)20-13/h1-6H,(H,18,19)
InChIKeyFBWLHTPJZIZLFZ-UHFFFAOYSA-N
XLogP4.09
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.12
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-6-fluorophenyl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(2-bromo-6-fluorophenyl)-1,3-benzoxazole-6-carboxylic acid (CID 114561381) is 2-(2-bromo-6-fluorophenyl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(2-bromo-6-fluorophenyl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(2-bromo-6-fluorophenyl)-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(-c3c(F)cccc3Br)oc2c1.
What is the InChIKey of 2-(2-bromo-6-fluorophenyl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is FBWLHTPJZIZLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrFNO3/c15-8-2-1-3-9(16)12(8)13-17-10-5-4-7(14(18)19)6-11(10)20-13/h1-6H,(H,18,19).
What are the key properties of 2-(2-bromo-6-fluorophenyl)-1,3-benzoxazole-6-carboxylic acid?
2-(2-bromo-6-fluorophenyl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 336.12 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-6-fluorophenyl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 114561381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).