3-[5-(2,4,6-trifluorophenyl)tetrazol-1-yl]butanoic acid

C11H9F3N4O2 — CID 66042820

IUPAC3-[5-(2,4,6-trifluorophenyl)tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1nnnc1-c1c(F)cc(F)cc1F
InChIInChI=1S/C11H9F3N4O2/c1-5(2-9(19)20)18-11(15-16-17-18)10-7(13)3-6(12)4-8(10)14/h3-5H,2H2,1H3,(H,19,20)
InChIKeyJHMBHTQCSNVMDL-UHFFFAOYSA-N
MW286.21 g/mol
LogP1.79
Rot. Bonds4

About 3-[5-(2,4,6-trifluorophenyl)tetrazol-1-yl]butanoic acid

3-[5-(2,4,6-trifluorophenyl)tetrazol-1-yl]butanoic acid (PubChem CID 66042820) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is 3-[5-(2,4,6-trifluorophenyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[5-(2,4,6-trifluorophenyl)tetrazol-1-yl]butanoic acid
PubChem CID66042820
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC Name3-[5-(2,4,6-trifluorophenyl)tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1nnnc1-c1c(F)cc(F)cc1F
InChIInChI=1S/C11H9F3N4O2/c1-5(2-9(19)20)18-11(15-16-17-18)10-7(13)3-6(12)4-8(10)14/h3-5H,2H2,1H3,(H,19,20)
InChIKeyJHMBHTQCSNVMDL-UHFFFAOYSA-N
XLogP1.79
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4,6-trifluorophenyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-[5-(2,4,6-trifluorophenyl)tetrazol-1-yl]butanoic acid (CID 66042820) is 3-[5-(2,4,6-trifluorophenyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[5-(2,4,6-trifluorophenyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-[5-(2,4,6-trifluorophenyl)tetrazol-1-yl]butanoic acid is CC(CC(=O)O)n1nnnc1-c1c(F)cc(F)cc1F.
What is the InChIKey of 3-[5-(2,4,6-trifluorophenyl)tetrazol-1-yl]butanoic acid?
The InChIKey is JHMBHTQCSNVMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c1-5(2-9(19)20)18-11(15-16-17-18)10-7(13)3-6(12)4-8(10)14/h3-5H,2H2,1H3,(H,19,20).
What are the key properties of 3-[5-(2,4,6-trifluorophenyl)tetrazol-1-yl]butanoic acid?
3-[5-(2,4,6-trifluorophenyl)tetrazol-1-yl]butanoic acid has a molecular weight of 286.21 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4,6-trifluorophenyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 66042820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).