2-(benzotriazol-1-yl)-4,6-difluoroaniline

C12H8F2N4 — CID 113325367

IUPAC2-(benzotriazol-1-yl)-4,6-difluoroaniline
SMILESNc1c(F)cc(F)cc1-n1nnc2ccccc21
InChIInChI=1S/C12H8F2N4/c13-7-5-8(14)12(15)11(6-7)18-10-4-2-1-3-9(10)16-17-18/h1-6H,15H2
InChIKeyVTNXSRHESUZLIH-UHFFFAOYSA-N
MW246.22 g/mol
LogP2.28
Rot. Bonds1

About 2-(benzotriazol-1-yl)-4,6-difluoroaniline

2-(benzotriazol-1-yl)-4,6-difluoroaniline (PubChem CID 113325367) has the molecular formula C12H8F2N4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-4,6-difluoroaniline.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-4,6-difluoroaniline
PubChem CID113325367
Molecular FormulaC12H8F2N4
Molecular Weight246.22 g/mol
Exact Mass246.07
IUPAC Name2-(benzotriazol-1-yl)-4,6-difluoroaniline
SMILESNc1c(F)cc(F)cc1-n1nnc2ccccc21
InChIInChI=1S/C12H8F2N4/c13-7-5-8(14)12(15)11(6-7)18-10-4-2-1-3-9(10)16-17-18/h1-6H,15H2
InChIKeyVTNXSRHESUZLIH-UHFFFAOYSA-N
XLogP2.28
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(benzotriazol-1-yl)-4-fluoroaniline
CID 62376112
2,4-difluoro-6-indazol-1-ylaniline
CID 115507215
2-(benzotriazol-1-yl)-4-ethoxy-5-fluoroaniline
CID 63593244
3-(benzotriazol-1-yl)-2,5-dimethylaniline
CID 175638112
1-[4-(benzotriazol-1-yl)-3-fluorophenyl]propan-2-amine
CID 63816562
1-(3,5,6-trifluoro-2-pyridinyl)benzotriazole
CID 114072752
[2-(benzotriazol-1-yl)-6-fluorophenyl]methanol
CID 114065329
4-(benzotriazol-1-yl)benzene-1,3-diol
CID 19816499
2-(benzotriazol-1-yl)-5-nitroaniline
CID 55080350
3-(2,3,5-trifluorophenyl)benzotriazole-5-carboxylic acid
CID 82769520
[4-(benzotriazol-1-yl)-5-fluoropyrazol-1-yl] thiohypofluorite
CID 139501619
(1S)-1-[2-(benzotriazol-1-yl)phenyl]ethanamine
CID 29082017

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-4,6-difluoroaniline?
The IUPAC name of 2-(benzotriazol-1-yl)-4,6-difluoroaniline (CID 113325367) is 2-(benzotriazol-1-yl)-4,6-difluoroaniline.
What is the SMILES notation for 2-(benzotriazol-1-yl)-4,6-difluoroaniline?
The canonical SMILES for 2-(benzotriazol-1-yl)-4,6-difluoroaniline is Nc1c(F)cc(F)cc1-n1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-4,6-difluoroaniline?
The InChIKey is VTNXSRHESUZLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N4/c13-7-5-8(14)12(15)11(6-7)18-10-4-2-1-3-9(10)16-17-18/h1-6H,15H2.
What are the key properties of 2-(benzotriazol-1-yl)-4,6-difluoroaniline?
2-(benzotriazol-1-yl)-4,6-difluoroaniline has a molecular weight of 246.22 g/mol, XLogP of 2.28, 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)-4,6-difluoroaniline is sourced from PubChem (CID 113325367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).