3-(tetrazol-1-yl)-5-[2-(trifluoromethyl)phenyl]benzoic acid

C15H9F3N4O2 — CID 69002396

IUPAC3-(tetrazol-1-yl)-5-[2-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2ccccc2C(F)(F)F)cc(-n2cnnn2)c1
InChIInChI=1S/C15H9F3N4O2/c16-15(17,18)13-4-2-1-3-12(13)9-5-10(14(23)24)7-11(6-9)22-8-19-20-21-22/h1-8H,(H,23,24)
InChIKeyZBFYIDASSKBKHE-UHFFFAOYSA-N
MW334.26 g/mol
LogP3.05
Rot. Bonds3

About 3-(tetrazol-1-yl)-5-[2-(trifluoromethyl)phenyl]benzoic acid

3-(tetrazol-1-yl)-5-[2-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 69002396) has the molecular formula C15H9F3N4O2 and a molecular weight of 334.26 g/mol. Its IUPAC name is 3-(tetrazol-1-yl)-5-[2-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-(tetrazol-1-yl)-5-[2-(trifluoromethyl)phenyl]benzoic acid
PubChem CID69002396
Molecular FormulaC15H9F3N4O2
Molecular Weight334.26 g/mol
Exact Mass334.07
IUPAC Name3-(tetrazol-1-yl)-5-[2-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2ccccc2C(F)(F)F)cc(-n2cnnn2)c1
InChIInChI=1S/C15H9F3N4O2/c16-15(17,18)13-4-2-1-3-12(13)9-5-10(14(23)24)7-11(6-9)22-8-19-20-21-22/h1-8H,(H,23,24)
InChIKeyZBFYIDASSKBKHE-UHFFFAOYSA-N
XLogP3.05
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(tetrazol-1-yl)-5-[2-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 3-(tetrazol-1-yl)-5-[2-(trifluoromethyl)phenyl]benzoic acid (CID 69002396) is 3-(tetrazol-1-yl)-5-[2-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 3-(tetrazol-1-yl)-5-[2-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 3-(tetrazol-1-yl)-5-[2-(trifluoromethyl)phenyl]benzoic acid is O=C(O)c1cc(-c2ccccc2C(F)(F)F)cc(-n2cnnn2)c1.
What is the InChIKey of 3-(tetrazol-1-yl)-5-[2-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is ZBFYIDASSKBKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N4O2/c16-15(17,18)13-4-2-1-3-12(13)9-5-10(14(23)24)7-11(6-9)22-8-19-20-21-22/h1-8H,(H,23,24).
What are the key properties of 3-(tetrazol-1-yl)-5-[2-(trifluoromethyl)phenyl]benzoic acid?
3-(tetrazol-1-yl)-5-[2-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 334.26 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tetrazol-1-yl)-5-[2-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 69002396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).