2-[5-(4-bromo-3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]acetic acid

C12H9BrFNO3 — CID 174637987

IUPAC2-[5-(4-bromo-3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]acetic acid
SMILESCc1noc(-c2ccc(Br)c(F)c2)c1CC(=O)O
InChIInChI=1S/C12H9BrFNO3/c1-6-8(5-11(16)17)12(18-15-6)7-2-3-9(13)10(14)4-7/h2-4H,5H2,1H3,(H,16,17)
InChIKeyUSPXBYLSCBXKCS-UHFFFAOYSA-N
MW314.11 g/mol
LogP3.18
Rot. Bonds3

About 2-[5-(4-bromo-3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]acetic acid

2-[5-(4-bromo-3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]acetic acid (PubChem CID 174637987) has the molecular formula C12H9BrFNO3 and a molecular weight of 314.11 g/mol. Its IUPAC name is 2-[5-(4-bromo-3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-bromo-3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]acetic acid
PubChem CID174637987
Molecular FormulaC12H9BrFNO3
Molecular Weight314.11 g/mol
Exact Mass312.97
IUPAC Name2-[5-(4-bromo-3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]acetic acid
SMILESCc1noc(-c2ccc(Br)c(F)c2)c1CC(=O)O
InChIInChI=1S/C12H9BrFNO3/c1-6-8(5-11(16)17)12(18-15-6)7-2-3-9(13)10(14)4-7/h2-4H,5H2,1H3,(H,16,17)
InChIKeyUSPXBYLSCBXKCS-UHFFFAOYSA-N
XLogP3.18
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromo-3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]acetic acid?
The IUPAC name of 2-[5-(4-bromo-3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]acetic acid (CID 174637987) is 2-[5-(4-bromo-3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-bromo-3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-(4-bromo-3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]acetic acid is Cc1noc(-c2ccc(Br)c(F)c2)c1CC(=O)O.
What is the InChIKey of 2-[5-(4-bromo-3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]acetic acid?
The InChIKey is USPXBYLSCBXKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO3/c1-6-8(5-11(16)17)12(18-15-6)7-2-3-9(13)10(14)4-7/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 2-[5-(4-bromo-3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]acetic acid?
2-[5-(4-bromo-3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]acetic acid has a molecular weight of 314.11 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromo-3-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]acetic acid is sourced from PubChem (CID 174637987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).