3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid

C6H5F5N4O2 — CID 66042023

IUPAC3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nnnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F5N4O2/c7-5(8,6(9,10)11)4-12-13-14-15(4)2-1-3(16)17/h1-2H2,(H,16,17)
InChIKeyAELRMMLZNZHLOA-UHFFFAOYSA-N
MW260.12 g/mol
LogP0.80
Rot. Bonds4

About 3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid

3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid (PubChem CID 66042023) has the molecular formula C6H5F5N4O2 and a molecular weight of 260.12 g/mol. Its IUPAC name is 3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid
PubChem CID66042023
Molecular FormulaC6H5F5N4O2
Molecular Weight260.12 g/mol
Exact Mass260.03
IUPAC Name3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nnnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F5N4O2/c7-5(8,6(9,10)11)4-12-13-14-15(4)2-1-3(16)17/h1-2H2,(H,16,17)
InChIKeyAELRMMLZNZHLOA-UHFFFAOYSA-N
XLogP0.80
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 50.80
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 3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid (CID 66042023) is 3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid is O=C(O)CCn1nnnc1C(F)(F)C(F)(F)F.
What is the InChIKey of 3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid?
The InChIKey is AELRMMLZNZHLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F5N4O2/c7-5(8,6(9,10)11)4-12-13-14-15(4)2-1-3(16)17/h1-2H2,(H,16,17).
What are the key properties of 3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid?
3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid has a molecular weight of 260.12 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 66042023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).