2-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid

C6H5F5N4O2 — CID 66041589

IUPAC2-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F5N4O2/c1-2(3(16)17)15-4(12-13-14-15)5(7,8)6(9,10)11/h2H,1H3,(H,16,17)
InChIKeyZDNDBMZWVFTMNA-UHFFFAOYSA-N
MW260.12 g/mol
LogP0.97
Rot. Bonds3

About 2-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid

2-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid (PubChem CID 66041589) has the molecular formula C6H5F5N4O2 and a molecular weight of 260.12 g/mol. Its IUPAC name is 2-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid
PubChem CID66041589
Molecular FormulaC6H5F5N4O2
Molecular Weight260.12 g/mol
Exact Mass260.03
IUPAC Name2-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F5N4O2/c1-2(3(16)17)15-4(12-13-14-15)5(7,8)6(9,10)11/h2H,1H3,(H,16,17)
InChIKeyZDNDBMZWVFTMNA-UHFFFAOYSA-N
XLogP0.97
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid (CID 66041589) is 2-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid is CC(C(=O)O)n1nnnc1C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid?
The InChIKey is ZDNDBMZWVFTMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F5N4O2/c1-2(3(16)17)15-4(12-13-14-15)5(7,8)6(9,10)11/h2H,1H3,(H,16,17).
What are the key properties of 2-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid?
2-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid has a molecular weight of 260.12 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 66041589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).