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

C7H8F4N4O2 — CID 79660294

IUPAC2-methyl-2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1nnnc1C(F)(F)C(F)F
InChIInChI=1S/C7H8F4N4O2/c1-6(2,5(16)17)15-4(12-13-14-15)7(10,11)3(8)9/h3H,1-2H3,(H,16,17)
InChIKeyOFYPLNZTFXRMLI-UHFFFAOYSA-N
MW256.16 g/mol
LogP0.85
Rot. Bonds4

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

2-methyl-2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid (PubChem CID 79660294) has the molecular formula C7H8F4N4O2 and a molecular weight of 256.16 g/mol. Its IUPAC name is 2-methyl-2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid
PubChem CID79660294
Molecular FormulaC7H8F4N4O2
Molecular Weight256.16 g/mol
Exact Mass256.06
IUPAC Name2-methyl-2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1nnnc1C(F)(F)C(F)F
InChIInChI=1S/C7H8F4N4O2/c1-6(2,5(16)17)15-4(12-13-14-15)7(10,11)3(8)9/h3H,1-2H3,(H,16,17)
InChIKeyOFYPLNZTFXRMLI-UHFFFAOYSA-N
XLogP0.85
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.16
LogP ≤ 50.85
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-methyl-2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid (CID 79660294) is 2-methyl-2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid is CC(C)(C(=O)O)n1nnnc1C(F)(F)C(F)F.
What is the InChIKey of 2-methyl-2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid?
The InChIKey is OFYPLNZTFXRMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F4N4O2/c1-6(2,5(16)17)15-4(12-13-14-15)7(10,11)3(8)9/h3H,1-2H3,(H,16,17).
What are the key properties of 2-methyl-2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid?
2-methyl-2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid has a molecular weight of 256.16 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 79660294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).