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

C10H8BrFN4O2 — CID 66042578

IUPAC2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1-c1ccc(Br)c(F)c1
InChIInChI=1S/C10H8BrFN4O2/c1-5(10(17)18)16-9(13-14-15-16)6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H,17,18)
InChIKeyXMBSDFRJKSCPEB-UHFFFAOYSA-N
MW315.10 g/mol
LogP1.89
Rot. Bonds3

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

2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]propanoic acid (PubChem CID 66042578) has the molecular formula C10H8BrFN4O2 and a molecular weight of 315.10 g/mol. Its IUPAC name is 2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]propanoic acid
PubChem CID66042578
Molecular FormulaC10H8BrFN4O2
Molecular Weight315.10 g/mol
Exact Mass313.98
IUPAC Name2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1-c1ccc(Br)c(F)c1
InChIInChI=1S/C10H8BrFN4O2/c1-5(10(17)18)16-9(13-14-15-16)6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H,17,18)
InChIKeyXMBSDFRJKSCPEB-UHFFFAOYSA-N
XLogP1.89
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.10
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]propanoic acid (CID 66042578) is 2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]propanoic acid is CC(C(=O)O)n1nnnc1-c1ccc(Br)c(F)c1.
What is the InChIKey of 2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]propanoic acid?
The InChIKey is XMBSDFRJKSCPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFN4O2/c1-5(10(17)18)16-9(13-14-15-16)6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H,17,18).
What are the key properties of 2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]propanoic acid?
2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]propanoic acid has a molecular weight of 315.10 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 66042578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).