2-[5-(3,4,5-trifluorophenyl)tetrazol-1-yl]acetic acid

C9H5F3N4O2 — CID 66040770

IUPAC2-[5-(3,4,5-trifluorophenyl)tetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C9H5F3N4O2/c10-5-1-4(2-6(11)8(5)12)9-13-14-15-16(9)3-7(17)18/h1-2H,3H2,(H,17,18)
InChIKeyXSJXLYFDTDTUOQ-UHFFFAOYSA-N
MW258.16 g/mol
LogP0.84
Rot. Bonds3

About 2-[5-(3,4,5-trifluorophenyl)tetrazol-1-yl]acetic acid

2-[5-(3,4,5-trifluorophenyl)tetrazol-1-yl]acetic acid (PubChem CID 66040770) has the molecular formula C9H5F3N4O2 and a molecular weight of 258.16 g/mol. Its IUPAC name is 2-[5-(3,4,5-trifluorophenyl)tetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3,4,5-trifluorophenyl)tetrazol-1-yl]acetic acid
PubChem CID66040770
Molecular FormulaC9H5F3N4O2
Molecular Weight258.16 g/mol
Exact Mass258.04
IUPAC Name2-[5-(3,4,5-trifluorophenyl)tetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C9H5F3N4O2/c10-5-1-4(2-6(11)8(5)12)9-13-14-15-16(9)3-7(17)18/h1-2H,3H2,(H,17,18)
InChIKeyXSJXLYFDTDTUOQ-UHFFFAOYSA-N
XLogP0.84
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4,5-trifluorophenyl)tetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-(3,4,5-trifluorophenyl)tetrazol-1-yl]acetic acid (CID 66040770) is 2-[5-(3,4,5-trifluorophenyl)tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(3,4,5-trifluorophenyl)tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-(3,4,5-trifluorophenyl)tetrazol-1-yl]acetic acid is O=C(O)Cn1nnnc1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-[5-(3,4,5-trifluorophenyl)tetrazol-1-yl]acetic acid?
The InChIKey is XSJXLYFDTDTUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N4O2/c10-5-1-4(2-6(11)8(5)12)9-13-14-15-16(9)3-7(17)18/h1-2H,3H2,(H,17,18).
What are the key properties of 2-[5-(3,4,5-trifluorophenyl)tetrazol-1-yl]acetic acid?
2-[5-(3,4,5-trifluorophenyl)tetrazol-1-yl]acetic acid has a molecular weight of 258.16 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4,5-trifluorophenyl)tetrazol-1-yl]acetic acid is sourced from PubChem (CID 66040770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).