4-[2-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]benzoic acid

C16H11F3N4O2 — CID 974445

IUPAC4-[2-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nnn(Cc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C16H11F3N4O2/c17-16(18,19)13-3-1-2-10(8-13)9-23-21-14(20-22-23)11-4-6-12(7-5-11)15(24)25/h1-8H,9H2,(H,24,25)
InChIKeyILEUVDBITKKOLV-UHFFFAOYSA-N
MW348.28 g/mol
LogP3.11
Rot. Bonds4

About 4-[2-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]benzoic acid

4-[2-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]benzoic acid (PubChem CID 974445) has the molecular formula C16H11F3N4O2 and a molecular weight of 348.28 g/mol. Its IUPAC name is 4-[2-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]benzoic acid
PubChem CID974445
Molecular FormulaC16H11F3N4O2
Molecular Weight348.28 g/mol
Exact Mass348.08
IUPAC Name4-[2-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nnn(Cc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C16H11F3N4O2/c17-16(18,19)13-3-1-2-10(8-13)9-23-21-14(20-22-23)11-4-6-12(7-5-11)15(24)25/h1-8H,9H2,(H,24,25)
InChIKeyILEUVDBITKKOLV-UHFFFAOYSA-N
XLogP3.11
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]benzoic acid?
The IUPAC name of 4-[2-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]benzoic acid (CID 974445) is 4-[2-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[2-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]benzoic acid is O=C(O)c1ccc(-c2nnn(Cc3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 4-[2-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]benzoic acid?
The InChIKey is ILEUVDBITKKOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O2/c17-16(18,19)13-3-1-2-10(8-13)9-23-21-14(20-22-23)11-4-6-12(7-5-11)15(24)25/h1-8H,9H2,(H,24,25).
What are the key properties of 4-[2-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]benzoic acid?
4-[2-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]benzoic acid has a molecular weight of 348.28 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]benzoic acid is sourced from PubChem (CID 974445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).