2-(5-bromo-3-methyltriazol-4-yl)-4-fluoroaniline

C9H8BrFN4 — CID 106463176

IUPAC2-(5-bromo-3-methyltriazol-4-yl)-4-fluoroaniline
SMILESCn1nnc(Br)c1-c1cc(F)ccc1N
InChIInChI=1S/C9H8BrFN4/c1-15-8(9(10)13-14-15)6-4-5(11)2-3-7(6)12/h2-4H,12H2,1H3
InChIKeyPPXZMEDIWJYPAV-UHFFFAOYSA-N
MW271.09 g/mol
LogP1.97
Rot. Bonds1

About 2-(5-bromo-3-methyltriazol-4-yl)-4-fluoroaniline

2-(5-bromo-3-methyltriazol-4-yl)-4-fluoroaniline (PubChem CID 106463176) has the molecular formula C9H8BrFN4 and a molecular weight of 271.09 g/mol. Its IUPAC name is 2-(5-bromo-3-methyltriazol-4-yl)-4-fluoroaniline.

Molecular Properties

Compound Name2-(5-bromo-3-methyltriazol-4-yl)-4-fluoroaniline
PubChem CID106463176
Molecular FormulaC9H8BrFN4
Molecular Weight271.09 g/mol
Exact Mass269.99
IUPAC Name2-(5-bromo-3-methyltriazol-4-yl)-4-fluoroaniline
SMILESCn1nnc(Br)c1-c1cc(F)ccc1N
InChIInChI=1S/C9H8BrFN4/c1-15-8(9(10)13-14-15)6-4-5(11)2-3-7(6)12/h2-4H,12H2,1H3
InChIKeyPPXZMEDIWJYPAV-UHFFFAOYSA-N
XLogP1.97
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.09
LogP ≤ 51.97
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-(5-bromo-3-methyltriazol-4-yl)-4-fluoroaniline?
The IUPAC name of 2-(5-bromo-3-methyltriazol-4-yl)-4-fluoroaniline (CID 106463176) is 2-(5-bromo-3-methyltriazol-4-yl)-4-fluoroaniline.
What is the SMILES notation for 2-(5-bromo-3-methyltriazol-4-yl)-4-fluoroaniline?
The canonical SMILES for 2-(5-bromo-3-methyltriazol-4-yl)-4-fluoroaniline is Cn1nnc(Br)c1-c1cc(F)ccc1N.
What is the InChIKey of 2-(5-bromo-3-methyltriazol-4-yl)-4-fluoroaniline?
The InChIKey is PPXZMEDIWJYPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFN4/c1-15-8(9(10)13-14-15)6-4-5(11)2-3-7(6)12/h2-4H,12H2,1H3.
What are the key properties of 2-(5-bromo-3-methyltriazol-4-yl)-4-fluoroaniline?
2-(5-bromo-3-methyltriazol-4-yl)-4-fluoroaniline has a molecular weight of 271.09 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-methyltriazol-4-yl)-4-fluoroaniline is sourced from PubChem (CID 106463176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).