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

C9H5F3N4O2 — CID 134967318

IUPAC4-[5-(trifluoromethyl)tetrazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnc(C(F)(F)F)n2)cc1
InChIInChI=1S/C9H5F3N4O2/c10-9(11,12)8-13-15-16(14-8)6-3-1-5(2-4-6)7(17)18/h1-4H,(H,17,18)
InChIKeyXSGBGUDQFUDHCY-UHFFFAOYSA-N
MW258.16 g/mol
LogP1.38
Rot. Bonds2

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

4-[5-(trifluoromethyl)tetrazol-2-yl]benzoic acid (PubChem CID 134967318) has the molecular formula C9H5F3N4O2 and a molecular weight of 258.16 g/mol. Its IUPAC name is 4-[5-(trifluoromethyl)tetrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(trifluoromethyl)tetrazol-2-yl]benzoic acid
PubChem CID134967318
Molecular FormulaC9H5F3N4O2
Molecular Weight258.16 g/mol
Exact Mass258.04
IUPAC Name4-[5-(trifluoromethyl)tetrazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnc(C(F)(F)F)n2)cc1
InChIInChI=1S/C9H5F3N4O2/c10-9(11,12)8-13-15-16(14-8)6-3-1-5(2-4-6)7(17)18/h1-4H,(H,17,18)
InChIKeyXSGBGUDQFUDHCY-UHFFFAOYSA-N
XLogP1.38
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(trifluoromethyl)tetrazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(trifluoromethyl)tetrazol-2-yl]benzoic acid (CID 134967318) is 4-[5-(trifluoromethyl)tetrazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(trifluoromethyl)tetrazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(trifluoromethyl)tetrazol-2-yl]benzoic acid is O=C(O)c1ccc(-n2nnc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[5-(trifluoromethyl)tetrazol-2-yl]benzoic acid?
The InChIKey is XSGBGUDQFUDHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N4O2/c10-9(11,12)8-13-15-16(14-8)6-3-1-5(2-4-6)7(17)18/h1-4H,(H,17,18).
What are the key properties of 4-[5-(trifluoromethyl)tetrazol-2-yl]benzoic acid?
4-[5-(trifluoromethyl)tetrazol-2-yl]benzoic acid has a molecular weight of 258.16 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(trifluoromethyl)tetrazol-2-yl]benzoic acid is sourced from PubChem (CID 134967318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).