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

C9H6BrFN4O2 — CID 66041963

IUPAC2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1-c1ccc(Br)c(F)c1
InChIInChI=1S/C9H6BrFN4O2/c10-6-2-1-5(3-7(6)11)9-12-13-14-15(9)4-8(16)17/h1-3H,4H2,(H,16,17)
InChIKeyUQVMILPEYRFLQZ-UHFFFAOYSA-N
MW301.08 g/mol
LogP1.33
Rot. Bonds3

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

2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]acetic acid (PubChem CID 66041963) has the molecular formula C9H6BrFN4O2 and a molecular weight of 301.08 g/mol. Its IUPAC name is 2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]acetic acid
PubChem CID66041963
Molecular FormulaC9H6BrFN4O2
Molecular Weight301.08 g/mol
Exact Mass299.97
IUPAC Name2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1-c1ccc(Br)c(F)c1
InChIInChI=1S/C9H6BrFN4O2/c10-6-2-1-5(3-7(6)11)9-12-13-14-15(9)4-8(16)17/h1-3H,4H2,(H,16,17)
InChIKeyUQVMILPEYRFLQZ-UHFFFAOYSA-N
XLogP1.33
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.08
LogP ≤ 51.33
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]acetic acid?
The IUPAC name of 2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]acetic acid (CID 66041963) is 2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]acetic acid is O=C(O)Cn1nnnc1-c1ccc(Br)c(F)c1.
What is the InChIKey of 2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]acetic acid?
The InChIKey is UQVMILPEYRFLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFN4O2/c10-6-2-1-5(3-7(6)11)9-12-13-14-15(9)4-8(16)17/h1-3H,4H2,(H,16,17).
What are the key properties of 2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]acetic acid?
2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]acetic acid has a molecular weight of 301.08 g/mol, XLogP of 1.33, 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]acetic acid is sourced from PubChem (CID 66041963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).