2-bromo-6-[4-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-yl]pyridine

C11H10BrF3N4 — CID 155892977

IUPAC2-bromo-6-[4-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-yl]pyridine
SMILESCC(CC(F)(F)F)n1cnnc1-c1cccc(Br)n1
InChIInChI=1S/C11H10BrF3N4/c1-7(5-11(13,14)15)19-6-16-18-10(19)8-3-2-4-9(12)17-8/h2-4,6-7H,5H2,1H3
InChIKeyBMCXKIBNTDUUAB-UHFFFAOYSA-N
MW335.13 g/mol
LogP3.62
Rot. Bonds3

About 2-bromo-6-[4-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-yl]pyridine

2-bromo-6-[4-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 155892977) has the molecular formula C11H10BrF3N4 and a molecular weight of 335.13 g/mol. Its IUPAC name is 2-bromo-6-[4-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-bromo-6-[4-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-yl]pyridine
PubChem CID155892977
Molecular FormulaC11H10BrF3N4
Molecular Weight335.13 g/mol
Exact Mass334.00
IUPAC Name2-bromo-6-[4-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-yl]pyridine
SMILESCC(CC(F)(F)F)n1cnnc1-c1cccc(Br)n1
InChIInChI=1S/C11H10BrF3N4/c1-7(5-11(13,14)15)19-6-16-18-10(19)8-3-2-4-9(12)17-8/h2-4,6-7H,5H2,1H3
InChIKeyBMCXKIBNTDUUAB-UHFFFAOYSA-N
XLogP3.62
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.13
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[4-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-bromo-6-[4-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-yl]pyridine (CID 155892977) is 2-bromo-6-[4-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-bromo-6-[4-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-bromo-6-[4-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-yl]pyridine is CC(CC(F)(F)F)n1cnnc1-c1cccc(Br)n1.
What is the InChIKey of 2-bromo-6-[4-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is BMCXKIBNTDUUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N4/c1-7(5-11(13,14)15)19-6-16-18-10(19)8-3-2-4-9(12)17-8/h2-4,6-7H,5H2,1H3.
What are the key properties of 2-bromo-6-[4-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-yl]pyridine?
2-bromo-6-[4-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 335.13 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[4-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 155892977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).