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

C6H7F3N4O2 — CID 66041373

IUPAC2-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1CC(F)(F)F
InChIInChI=1S/C6H7F3N4O2/c1-3(5(14)15)13-4(10-11-12-13)2-6(7,8)9/h3H,2H2,1H3,(H,14,15)
InChIKeyPKBCUNBKFVMZBZ-UHFFFAOYSA-N
MW224.14 g/mol
LogP0.42
Rot. Bonds3

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

2-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid (PubChem CID 66041373) has the molecular formula C6H7F3N4O2 and a molecular weight of 224.14 g/mol. Its IUPAC name is 2-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid
PubChem CID66041373
Molecular FormulaC6H7F3N4O2
Molecular Weight224.14 g/mol
Exact Mass224.05
IUPAC Name2-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1CC(F)(F)F
InChIInChI=1S/C6H7F3N4O2/c1-3(5(14)15)13-4(10-11-12-13)2-6(7,8)9/h3H,2H2,1H3,(H,14,15)
InChIKeyPKBCUNBKFVMZBZ-UHFFFAOYSA-N
XLogP0.42
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid (CID 66041373) is 2-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid is CC(C(=O)O)n1nnnc1CC(F)(F)F.
What is the InChIKey of 2-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid?
The InChIKey is PKBCUNBKFVMZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4O2/c1-3(5(14)15)13-4(10-11-12-13)2-6(7,8)9/h3H,2H2,1H3,(H,14,15).
What are the key properties of 2-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid?
2-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid has a molecular weight of 224.14 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 66041373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).