2-bromo-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid

C5HBrF3NO3 — CID 57461789

IUPAC2-bromo-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1oc(Br)nc1C(F)(F)F
InChIInChI=1S/C5HBrF3NO3/c6-4-10-2(5(7,8)9)1(13-4)3(11)12/h(H,11,12)
InChIKeyHCMLCBSGXFOZIX-UHFFFAOYSA-N
MW259.96 g/mol
LogP2.15
Rot. Bonds1

About 2-bromo-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid

2-bromo-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 57461789) has the molecular formula C5HBrF3NO3 and a molecular weight of 259.96 g/mol. Its IUPAC name is 2-bromo-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-bromo-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
PubChem CID57461789
Molecular FormulaC5HBrF3NO3
Molecular Weight259.96 g/mol
Exact Mass258.91
IUPAC Name2-bromo-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1oc(Br)nc1C(F)(F)F
InChIInChI=1S/C5HBrF3NO3/c6-4-10-2(5(7,8)9)1(13-4)3(11)12/h(H,11,12)
InChIKeyHCMLCBSGXFOZIX-UHFFFAOYSA-N
XLogP2.15
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.96
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-bromo-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid (CID 57461789) is 2-bromo-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-bromo-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-bromo-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid is O=C(O)c1oc(Br)nc1C(F)(F)F.
What is the InChIKey of 2-bromo-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is HCMLCBSGXFOZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HBrF3NO3/c6-4-10-2(5(7,8)9)1(13-4)3(11)12/h(H,11,12).
What are the key properties of 2-bromo-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
2-bromo-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 259.96 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 57461789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).