2-[2-(2-dodecyl-3-fluorophenyl)tetrazol-5-yl]acetic acid

C21H31FN4O2 — CID 54490433

IUPAC2-[2-(2-dodecyl-3-fluorophenyl)tetrazol-5-yl]acetic acid
SMILESCCCCCCCCCCCCc1c(F)cccc1-n1nnc(CC(=O)O)n1
InChIInChI=1S/C21H31FN4O2/c1-2-3-4-5-6-7-8-9-10-11-13-17-18(22)14-12-15-19(17)26-24-20(23-25-26)16-21(27)28/h12,14-15H,2-11,13,16H2,1H3,(H,27,28)
InChIKeyXVIMFAJOUYFDNE-UHFFFAOYSA-N
MW390.50 g/mol
LogP4.89
Rot. Bonds14

About 2-[2-(2-dodecyl-3-fluorophenyl)tetrazol-5-yl]acetic acid

2-[2-(2-dodecyl-3-fluorophenyl)tetrazol-5-yl]acetic acid (PubChem CID 54490433) has the molecular formula C21H31FN4O2 and a molecular weight of 390.50 g/mol. Its IUPAC name is 2-[2-(2-dodecyl-3-fluorophenyl)tetrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-dodecyl-3-fluorophenyl)tetrazol-5-yl]acetic acid
PubChem CID54490433
Molecular FormulaC21H31FN4O2
Molecular Weight390.50 g/mol
Exact Mass390.24
IUPAC Name2-[2-(2-dodecyl-3-fluorophenyl)tetrazol-5-yl]acetic acid
SMILESCCCCCCCCCCCCc1c(F)cccc1-n1nnc(CC(=O)O)n1
InChIInChI=1S/C21H31FN4O2/c1-2-3-4-5-6-7-8-9-10-11-13-17-18(22)14-12-15-19(17)26-24-20(23-25-26)16-21(27)28/h12,14-15H,2-11,13,16H2,1H3,(H,27,28)
InChIKeyXVIMFAJOUYFDNE-UHFFFAOYSA-N
XLogP4.89
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-dodecyl-3-fluorophenyl)tetrazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(2-dodecyl-3-fluorophenyl)tetrazol-5-yl]acetic acid (CID 54490433) is 2-[2-(2-dodecyl-3-fluorophenyl)tetrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-dodecyl-3-fluorophenyl)tetrazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(2-dodecyl-3-fluorophenyl)tetrazol-5-yl]acetic acid is CCCCCCCCCCCCc1c(F)cccc1-n1nnc(CC(=O)O)n1.
What is the InChIKey of 2-[2-(2-dodecyl-3-fluorophenyl)tetrazol-5-yl]acetic acid?
The InChIKey is XVIMFAJOUYFDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O2/c1-2-3-4-5-6-7-8-9-10-11-13-17-18(22)14-12-15-19(17)26-24-20(23-25-26)16-21(27)28/h12,14-15H,2-11,13,16H2,1H3,(H,27,28).
What are the key properties of 2-[2-(2-dodecyl-3-fluorophenyl)tetrazol-5-yl]acetic acid?
2-[2-(2-dodecyl-3-fluorophenyl)tetrazol-5-yl]acetic acid has a molecular weight of 390.50 g/mol, XLogP of 4.89, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-dodecyl-3-fluorophenyl)tetrazol-5-yl]acetic acid is sourced from PubChem (CID 54490433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).