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

C7H6F6N4O2 — CID 103311253

IUPAC2-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6F6N4O2/c1-2(5(18)19)17-4(14-15-16-17)3(6(8,9)10)7(11,12)13/h2-3H,1H3,(H,18,19)
InChIKeyZSBUYYCCKQGHAG-UHFFFAOYSA-N
MW292.14 g/mol
LogP1.53
Rot. Bonds3

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

2-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)tetrazol-1-yl]propanoic acid (PubChem CID 103311253) has the molecular formula C7H6F6N4O2 and a molecular weight of 292.14 g/mol. Its IUPAC name is 2-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)tetrazol-1-yl]propanoic acid
PubChem CID103311253
Molecular FormulaC7H6F6N4O2
Molecular Weight292.14 g/mol
Exact Mass292.04
IUPAC Name2-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6F6N4O2/c1-2(5(18)19)17-4(14-15-16-17)3(6(8,9)10)7(11,12)13/h2-3H,1H3,(H,18,19)
InChIKeyZSBUYYCCKQGHAG-UHFFFAOYSA-N
XLogP1.53
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)tetrazol-1-yl]propanoic acid (CID 103311253) is 2-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)tetrazol-1-yl]propanoic acid is CC(C(=O)O)n1nnnc1C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)tetrazol-1-yl]propanoic acid?
The InChIKey is ZSBUYYCCKQGHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F6N4O2/c1-2(5(18)19)17-4(14-15-16-17)3(6(8,9)10)7(11,12)13/h2-3H,1H3,(H,18,19).
What are the key properties of 2-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)tetrazol-1-yl]propanoic acid?
2-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)tetrazol-1-yl]propanoic acid has a molecular weight of 292.14 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 103311253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).