4-(benzotriazol-1-yl)-2-fluorobenzoic acid

C13H8FN3O2 — CID 172531999

IUPAC4-(benzotriazol-1-yl)-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2nnc3ccccc32)cc1F
InChIInChI=1S/C13H8FN3O2/c14-10-7-8(5-6-9(10)13(18)19)17-12-4-2-1-3-11(12)15-16-17/h1-7H,(H,18,19)
InChIKeyJTJSGKWRLNRUIW-UHFFFAOYSA-N
MW257.22 g/mol
LogP2.26
Rot. Bonds2

About 4-(benzotriazol-1-yl)-2-fluorobenzoic acid

4-(benzotriazol-1-yl)-2-fluorobenzoic acid (PubChem CID 172531999) has the molecular formula C13H8FN3O2 and a molecular weight of 257.22 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-2-fluorobenzoic acid
PubChem CID172531999
Molecular FormulaC13H8FN3O2
Molecular Weight257.22 g/mol
Exact Mass257.06
IUPAC Name4-(benzotriazol-1-yl)-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2nnc3ccccc32)cc1F
InChIInChI=1S/C13H8FN3O2/c14-10-7-8(5-6-9(10)13(18)19)17-12-4-2-1-3-11(12)15-16-17/h1-7H,(H,18,19)
InChIKeyJTJSGKWRLNRUIW-UHFFFAOYSA-N
XLogP2.26
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)-2-fluorobenzoic acid?
The IUPAC name of 4-(benzotriazol-1-yl)-2-fluorobenzoic acid (CID 172531999) is 4-(benzotriazol-1-yl)-2-fluorobenzoic acid.
What is the SMILES notation for 4-(benzotriazol-1-yl)-2-fluorobenzoic acid?
The canonical SMILES for 4-(benzotriazol-1-yl)-2-fluorobenzoic acid is O=C(O)c1ccc(-n2nnc3ccccc32)cc1F.
What is the InChIKey of 4-(benzotriazol-1-yl)-2-fluorobenzoic acid?
The InChIKey is JTJSGKWRLNRUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O2/c14-10-7-8(5-6-9(10)13(18)19)17-12-4-2-1-3-11(12)15-16-17/h1-7H,(H,18,19).
What are the key properties of 4-(benzotriazol-1-yl)-2-fluorobenzoic acid?
4-(benzotriazol-1-yl)-2-fluorobenzoic acid has a molecular weight of 257.22 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)-2-fluorobenzoic acid is sourced from PubChem (CID 172531999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).