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

C8H7F5N4O2 — CID 81166870

IUPAC1-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(n2nnnc2C(F)(F)C(F)(F)F)CCC1
InChIInChI=1S/C8H7F5N4O2/c9-7(10,8(11,12)13)4-14-15-16-17(4)6(5(18)19)2-1-3-6/h1-3H2,(H,18,19)
InChIKeyBWLSREAFOKBTHS-UHFFFAOYSA-N
MW286.16 g/mol
LogP1.29
Rot. Bonds3

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

1-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 81166870) has the molecular formula C8H7F5N4O2 and a molecular weight of 286.16 g/mol. Its IUPAC name is 1-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
PubChem CID81166870
Molecular FormulaC8H7F5N4O2
Molecular Weight286.16 g/mol
Exact Mass286.05
IUPAC Name1-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(n2nnnc2C(F)(F)C(F)(F)F)CCC1
InChIInChI=1S/C8H7F5N4O2/c9-7(10,8(11,12)13)4-14-15-16-17(4)6(5(18)19)2-1-3-6/h1-3H2,(H,18,19)
InChIKeyBWLSREAFOKBTHS-UHFFFAOYSA-N
XLogP1.29
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 51.29
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 1-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid (CID 81166870) is 1-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid is O=C(O)C1(n2nnnc2C(F)(F)C(F)(F)F)CCC1.
What is the InChIKey of 1-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is BWLSREAFOKBTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F5N4O2/c9-7(10,8(11,12)13)4-14-15-16-17(4)6(5(18)19)2-1-3-6/h1-3H2,(H,18,19).
What are the key properties of 1-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
1-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 286.16 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81166870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).