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

C12H12BrFN4O2 — CID 81071526

IUPAC4-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cn1nnnc1-c1ccc(Br)c(F)c1
InChIInChI=1S/C12H12BrFN4O2/c1-7(4-11(19)20)6-18-12(15-16-17-18)8-2-3-9(13)10(14)5-8/h2-3,5,7H,4,6H2,1H3,(H,19,20)
InChIKeyCJBDFXKZFFBFRY-UHFFFAOYSA-N
MW343.16 g/mol
LogP2.35
Rot. Bonds5

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

4-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]-3-methylbutanoic acid (PubChem CID 81071526) has the molecular formula C12H12BrFN4O2 and a molecular weight of 343.16 g/mol. Its IUPAC name is 4-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]-3-methylbutanoic acid
PubChem CID81071526
Molecular FormulaC12H12BrFN4O2
Molecular Weight343.16 g/mol
Exact Mass342.01
IUPAC Name4-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cn1nnnc1-c1ccc(Br)c(F)c1
InChIInChI=1S/C12H12BrFN4O2/c1-7(4-11(19)20)6-18-12(15-16-17-18)8-2-3-9(13)10(14)5-8/h2-3,5,7H,4,6H2,1H3,(H,19,20)
InChIKeyCJBDFXKZFFBFRY-UHFFFAOYSA-N
XLogP2.35
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]-3-methylbutanoic acid (CID 81071526) is 4-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]-3-methylbutanoic acid is CC(CC(=O)O)Cn1nnnc1-c1ccc(Br)c(F)c1.
What is the InChIKey of 4-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]-3-methylbutanoic acid?
The InChIKey is CJBDFXKZFFBFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4O2/c1-7(4-11(19)20)6-18-12(15-16-17-18)8-2-3-9(13)10(14)5-8/h2-3,5,7H,4,6H2,1H3,(H,19,20).
What are the key properties of 4-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]-3-methylbutanoic acid?
4-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]-3-methylbutanoic acid has a molecular weight of 343.16 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 81071526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).