3-chloro-5-fluoro-2-(triazol-1-ylmethyl)aniline

C9H8ClFN4 — CID 69428807

IUPAC3-chloro-5-fluoro-2-(triazol-1-ylmethyl)aniline
SMILESNc1cc(F)cc(Cl)c1Cn1ccnn1
InChIInChI=1S/C9H8ClFN4/c10-8-3-6(11)4-9(12)7(8)5-15-2-1-13-14-15/h1-4H,5,12H2
InChIKeyBAIRIORLBJHMSS-UHFFFAOYSA-N
MW226.64 g/mol
LogP1.70
Rot. Bonds2

About 3-chloro-5-fluoro-2-(triazol-1-ylmethyl)aniline

3-chloro-5-fluoro-2-(triazol-1-ylmethyl)aniline (PubChem CID 69428807) has the molecular formula C9H8ClFN4 and a molecular weight of 226.64 g/mol. Its IUPAC name is 3-chloro-5-fluoro-2-(triazol-1-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-5-fluoro-2-(triazol-1-ylmethyl)aniline
PubChem CID69428807
Molecular FormulaC9H8ClFN4
Molecular Weight226.64 g/mol
Exact Mass226.04
IUPAC Name3-chloro-5-fluoro-2-(triazol-1-ylmethyl)aniline
SMILESNc1cc(F)cc(Cl)c1Cn1ccnn1
InChIInChI=1S/C9H8ClFN4/c10-8-3-6(11)4-9(12)7(8)5-15-2-1-13-14-15/h1-4H,5,12H2
InChIKeyBAIRIORLBJHMSS-UHFFFAOYSA-N
XLogP1.70
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.64
LogP ≤ 51.70
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 3-chloro-5-fluoro-2-(triazol-1-ylmethyl)aniline?
The IUPAC name of 3-chloro-5-fluoro-2-(triazol-1-ylmethyl)aniline (CID 69428807) is 3-chloro-5-fluoro-2-(triazol-1-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-5-fluoro-2-(triazol-1-ylmethyl)aniline?
The canonical SMILES for 3-chloro-5-fluoro-2-(triazol-1-ylmethyl)aniline is Nc1cc(F)cc(Cl)c1Cn1ccnn1.
What is the InChIKey of 3-chloro-5-fluoro-2-(triazol-1-ylmethyl)aniline?
The InChIKey is BAIRIORLBJHMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN4/c10-8-3-6(11)4-9(12)7(8)5-15-2-1-13-14-15/h1-4H,5,12H2.
What are the key properties of 3-chloro-5-fluoro-2-(triazol-1-ylmethyl)aniline?
3-chloro-5-fluoro-2-(triazol-1-ylmethyl)aniline has a molecular weight of 226.64 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-2-(triazol-1-ylmethyl)aniline is sourced from PubChem (CID 69428807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).