2-ethyl-2-[5-(3-fluorophenyl)tetrazol-1-yl]butanoic acid

C13H15FN4O2 — CID 79809118

IUPAC2-ethyl-2-[5-(3-fluorophenyl)tetrazol-1-yl]butanoic acid
SMILESCCC(CC)(C(=O)O)n1nnnc1-c1cccc(F)c1
InChIInChI=1S/C13H15FN4O2/c1-3-13(4-2,12(19)20)18-11(15-16-17-18)9-6-5-7-10(14)8-9/h5-8H,3-4H2,1-2H3,(H,19,20)
InChIKeyAZYUWZKZSJTVAO-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.08
Rot. Bonds5

About 2-ethyl-2-[5-(3-fluorophenyl)tetrazol-1-yl]butanoic acid

2-ethyl-2-[5-(3-fluorophenyl)tetrazol-1-yl]butanoic acid (PubChem CID 79809118) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-ethyl-2-[5-(3-fluorophenyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[5-(3-fluorophenyl)tetrazol-1-yl]butanoic acid
PubChem CID79809118
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name2-ethyl-2-[5-(3-fluorophenyl)tetrazol-1-yl]butanoic acid
SMILESCCC(CC)(C(=O)O)n1nnnc1-c1cccc(F)c1
InChIInChI=1S/C13H15FN4O2/c1-3-13(4-2,12(19)20)18-11(15-16-17-18)9-6-5-7-10(14)8-9/h5-8H,3-4H2,1-2H3,(H,19,20)
InChIKeyAZYUWZKZSJTVAO-UHFFFAOYSA-N
XLogP2.08
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[5-(3-fluorophenyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 2-ethyl-2-[5-(3-fluorophenyl)tetrazol-1-yl]butanoic acid (CID 79809118) is 2-ethyl-2-[5-(3-fluorophenyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[5-(3-fluorophenyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[5-(3-fluorophenyl)tetrazol-1-yl]butanoic acid is CCC(CC)(C(=O)O)n1nnnc1-c1cccc(F)c1.
What is the InChIKey of 2-ethyl-2-[5-(3-fluorophenyl)tetrazol-1-yl]butanoic acid?
The InChIKey is AZYUWZKZSJTVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-3-13(4-2,12(19)20)18-11(15-16-17-18)9-6-5-7-10(14)8-9/h5-8H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 2-ethyl-2-[5-(3-fluorophenyl)tetrazol-1-yl]butanoic acid?
2-ethyl-2-[5-(3-fluorophenyl)tetrazol-1-yl]butanoic acid has a molecular weight of 278.29 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[5-(3-fluorophenyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 79809118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).