2-bromo-6-tert-butylpyridine;ethane;trifluoromethoxybenzene

C18H23BrF3NO — CID 142579589

IUPAC2-bromo-6-tert-butylpyridine;ethane;trifluoromethoxybenzene
SMILESCC.CC(C)(C)c1cccc(Br)n1.FC(F)(F)Oc1ccccc1
InChIInChI=1S/C9H12BrN.C7H5F3O.C2H6/c1-9(2,3)7-5-4-6-8(10)11-7;8-7(9,10)11-6-4-2-1-3-5-6;1-2/h4-6H,1-3H3;1-5H;1-2H3
InChIKeyRDUBNWGIHJESHG-UHFFFAOYSA-N
MW406.29 g/mol
LogP6.75
Rot. Bonds1

About 2-bromo-6-tert-butylpyridine;ethane;trifluoromethoxybenzene

2-bromo-6-tert-butylpyridine;ethane;trifluoromethoxybenzene (PubChem CID 142579589) has the molecular formula C18H23BrF3NO and a molecular weight of 406.29 g/mol. Its IUPAC name is 2-bromo-6-tert-butylpyridine;ethane;trifluoromethoxybenzene.

Molecular Properties

Compound Name2-bromo-6-tert-butylpyridine;ethane;trifluoromethoxybenzene
PubChem CID142579589
Molecular FormulaC18H23BrF3NO
Molecular Weight406.29 g/mol
Exact Mass405.09
IUPAC Name2-bromo-6-tert-butylpyridine;ethane;trifluoromethoxybenzene
SMILESCC.CC(C)(C)c1cccc(Br)n1.FC(F)(F)Oc1ccccc1
InChIInChI=1S/C9H12BrN.C7H5F3O.C2H6/c1-9(2,3)7-5-4-6-8(10)11-7;8-7(9,10)11-6-4-2-1-3-5-6;1-2/h4-6H,1-3H3;1-5H;1-2H3
InChIKeyRDUBNWGIHJESHG-UHFFFAOYSA-N
XLogP6.75
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.29
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-tert-butylpyridine;ethane;trifluoromethoxybenzene?
The IUPAC name of 2-bromo-6-tert-butylpyridine;ethane;trifluoromethoxybenzene (CID 142579589) is 2-bromo-6-tert-butylpyridine;ethane;trifluoromethoxybenzene.
What is the SMILES notation for 2-bromo-6-tert-butylpyridine;ethane;trifluoromethoxybenzene?
The canonical SMILES for 2-bromo-6-tert-butylpyridine;ethane;trifluoromethoxybenzene is CC.CC(C)(C)c1cccc(Br)n1.FC(F)(F)Oc1ccccc1.
What is the InChIKey of 2-bromo-6-tert-butylpyridine;ethane;trifluoromethoxybenzene?
The InChIKey is RDUBNWGIHJESHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN.C7H5F3O.C2H6/c1-9(2,3)7-5-4-6-8(10)11-7;8-7(9,10)11-6-4-2-1-3-5-6;1-2/h4-6H,1-3H3;1-5H;1-2H3.
What are the key properties of 2-bromo-6-tert-butylpyridine;ethane;trifluoromethoxybenzene?
2-bromo-6-tert-butylpyridine;ethane;trifluoromethoxybenzene has a molecular weight of 406.29 g/mol, XLogP of 6.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-tert-butylpyridine;ethane;trifluoromethoxybenzene is sourced from PubChem (CID 142579589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).