2-(benzotriazol-1-yl)-4-fluoroaniline

C12H9FN4 — CID 62376112

IUPAC2-(benzotriazol-1-yl)-4-fluoroaniline
SMILESNc1ccc(F)cc1-n1nnc2ccccc21
InChIInChI=1S/C12H9FN4/c13-8-5-6-9(14)12(7-8)17-11-4-2-1-3-10(11)15-16-17/h1-7H,14H2
InChIKeyAXGHCXHGRJWXEB-UHFFFAOYSA-N
MW228.23 g/mol
LogP2.14
Rot. Bonds1

About 2-(benzotriazol-1-yl)-4-fluoroaniline

2-(benzotriazol-1-yl)-4-fluoroaniline (PubChem CID 62376112) has the molecular formula C12H9FN4 and a molecular weight of 228.23 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-4-fluoroaniline.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-4-fluoroaniline
PubChem CID62376112
Molecular FormulaC12H9FN4
Molecular Weight228.23 g/mol
Exact Mass228.08
IUPAC Name2-(benzotriazol-1-yl)-4-fluoroaniline
SMILESNc1ccc(F)cc1-n1nnc2ccccc21
InChIInChI=1S/C12H9FN4/c13-8-5-6-9(14)12(7-8)17-11-4-2-1-3-10(11)15-16-17/h1-7H,14H2
InChIKeyAXGHCXHGRJWXEB-UHFFFAOYSA-N
XLogP2.14
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-4-fluoroaniline?
The IUPAC name of 2-(benzotriazol-1-yl)-4-fluoroaniline (CID 62376112) is 2-(benzotriazol-1-yl)-4-fluoroaniline.
What is the SMILES notation for 2-(benzotriazol-1-yl)-4-fluoroaniline?
The canonical SMILES for 2-(benzotriazol-1-yl)-4-fluoroaniline is Nc1ccc(F)cc1-n1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-4-fluoroaniline?
The InChIKey is AXGHCXHGRJWXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4/c13-8-5-6-9(14)12(7-8)17-11-4-2-1-3-10(11)15-16-17/h1-7H,14H2.
What are the key properties of 2-(benzotriazol-1-yl)-4-fluoroaniline?
2-(benzotriazol-1-yl)-4-fluoroaniline has a molecular weight of 228.23 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-4-fluoroaniline is sourced from PubChem (CID 62376112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).