3-[5-(2-bromo-4-fluorophenyl)tetrazol-1-yl]propanoic acid

C10H8BrFN4O2 — CID 66041408

IUPAC3-[5-(2-bromo-4-fluorophenyl)tetrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nnnc1-c1ccc(F)cc1Br
InChIInChI=1S/C10H8BrFN4O2/c11-8-5-6(12)1-2-7(8)10-13-14-15-16(10)4-3-9(17)18/h1-2,5H,3-4H2,(H,17,18)
InChIKeyWFHYVQLFSJQMBC-UHFFFAOYSA-N
MW315.10 g/mol
LogP1.72
Rot. Bonds4

About 3-[5-(2-bromo-4-fluorophenyl)tetrazol-1-yl]propanoic acid

3-[5-(2-bromo-4-fluorophenyl)tetrazol-1-yl]propanoic acid (PubChem CID 66041408) has the molecular formula C10H8BrFN4O2 and a molecular weight of 315.10 g/mol. Its IUPAC name is 3-[5-(2-bromo-4-fluorophenyl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(2-bromo-4-fluorophenyl)tetrazol-1-yl]propanoic acid
PubChem CID66041408
Molecular FormulaC10H8BrFN4O2
Molecular Weight315.10 g/mol
Exact Mass313.98
IUPAC Name3-[5-(2-bromo-4-fluorophenyl)tetrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nnnc1-c1ccc(F)cc1Br
InChIInChI=1S/C10H8BrFN4O2/c11-8-5-6(12)1-2-7(8)10-13-14-15-16(10)4-3-9(17)18/h1-2,5H,3-4H2,(H,17,18)
InChIKeyWFHYVQLFSJQMBC-UHFFFAOYSA-N
XLogP1.72
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.10
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-bromo-4-fluorophenyl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-(2-bromo-4-fluorophenyl)tetrazol-1-yl]propanoic acid (CID 66041408) is 3-[5-(2-bromo-4-fluorophenyl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-(2-bromo-4-fluorophenyl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-(2-bromo-4-fluorophenyl)tetrazol-1-yl]propanoic acid is O=C(O)CCn1nnnc1-c1ccc(F)cc1Br.
What is the InChIKey of 3-[5-(2-bromo-4-fluorophenyl)tetrazol-1-yl]propanoic acid?
The InChIKey is WFHYVQLFSJQMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFN4O2/c11-8-5-6(12)1-2-7(8)10-13-14-15-16(10)4-3-9(17)18/h1-2,5H,3-4H2,(H,17,18).
What are the key properties of 3-[5-(2-bromo-4-fluorophenyl)tetrazol-1-yl]propanoic acid?
3-[5-(2-bromo-4-fluorophenyl)tetrazol-1-yl]propanoic acid has a molecular weight of 315.10 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-bromo-4-fluorophenyl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 66041408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).