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

C8H9F3N4O2 — CID 81167401

IUPAC1-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(n2nnnc2CC(F)(F)F)CCC1
InChIInChI=1S/C8H9F3N4O2/c9-8(10,11)4-5-12-13-14-15(5)7(6(16)17)2-1-3-7/h1-4H2,(H,16,17)
InChIKeyADUFIMUCZXEJMX-UHFFFAOYSA-N
MW250.18 g/mol
LogP0.74
Rot. Bonds3

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

1-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 81167401) has the molecular formula C8H9F3N4O2 and a molecular weight of 250.18 g/mol. Its IUPAC name is 1-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
PubChem CID81167401
Molecular FormulaC8H9F3N4O2
Molecular Weight250.18 g/mol
Exact Mass250.07
IUPAC Name1-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(n2nnnc2CC(F)(F)F)CCC1
InChIInChI=1S/C8H9F3N4O2/c9-8(10,11)4-5-12-13-14-15(5)7(6(16)17)2-1-3-7/h1-4H2,(H,16,17)
InChIKeyADUFIMUCZXEJMX-UHFFFAOYSA-N
XLogP0.74
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid (CID 81167401) is 1-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid is O=C(O)C1(n2nnnc2CC(F)(F)F)CCC1.
What is the InChIKey of 1-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is ADUFIMUCZXEJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O2/c9-8(10,11)4-5-12-13-14-15(5)7(6(16)17)2-1-3-7/h1-4H2,(H,16,17).
What are the key properties of 1-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
1-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 250.18 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81167401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).