6-bromo-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine

C13H18BrF2NO — CID 123716987

IUPAC6-bromo-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine
SMILESCC(C)CC(C)COc1ccc(Br)nc1C(F)F
InChIInChI=1S/C13H18BrF2NO/c1-8(2)6-9(3)7-18-10-4-5-11(14)17-12(10)13(15)16/h4-5,8-9,13H,6-7H2,1-3H3
InChIKeyFGONAHUJFLINBL-UHFFFAOYSA-N
MW322.19 g/mol
LogP4.84
Rot. Bonds6

About 6-bromo-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine

6-bromo-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine (PubChem CID 123716987) has the molecular formula C13H18BrF2NO and a molecular weight of 322.19 g/mol. Its IUPAC name is 6-bromo-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine.

Molecular Properties

Compound Name6-bromo-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine
PubChem CID123716987
Molecular FormulaC13H18BrF2NO
Molecular Weight322.19 g/mol
Exact Mass321.05
IUPAC Name6-bromo-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine
SMILESCC(C)CC(C)COc1ccc(Br)nc1C(F)F
InChIInChI=1S/C13H18BrF2NO/c1-8(2)6-9(3)7-18-10-4-5-11(14)17-12(10)13(15)16/h4-5,8-9,13H,6-7H2,1-3H3
InChIKeyFGONAHUJFLINBL-UHFFFAOYSA-N
XLogP4.84
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 54.84
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 6-bromo-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine?
The IUPAC name of 6-bromo-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine (CID 123716987) is 6-bromo-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine.
What is the SMILES notation for 6-bromo-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine?
The canonical SMILES for 6-bromo-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine is CC(C)CC(C)COc1ccc(Br)nc1C(F)F.
What is the InChIKey of 6-bromo-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine?
The InChIKey is FGONAHUJFLINBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2NO/c1-8(2)6-9(3)7-18-10-4-5-11(14)17-12(10)13(15)16/h4-5,8-9,13H,6-7H2,1-3H3.
What are the key properties of 6-bromo-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine?
6-bromo-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine has a molecular weight of 322.19 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(difluoromethyl)-3-(2,4-dimethylpentoxy)pyridine is sourced from PubChem (CID 123716987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).