5-bromo-1-(difluoromethyl)-3-methyl-2H-pyridine

C7H8BrF2N — CID 175955975

IUPAC5-bromo-1-(difluoromethyl)-3-methyl-2H-pyridine
SMILESCC1=CC(Br)=CN(C(F)F)C1
InChIInChI=1S/C7H8BrF2N/c1-5-2-6(8)4-11(3-5)7(9)10/h2,4,7H,3H2,1H3
InChIKeyBTZNDKRTOOMAFA-UHFFFAOYSA-N
MW224.05 g/mol
LogP2.71
Rot. Bonds1

About 5-bromo-1-(difluoromethyl)-3-methyl-2H-pyridine

5-bromo-1-(difluoromethyl)-3-methyl-2H-pyridine (PubChem CID 175955975) has the molecular formula C7H8BrF2N and a molecular weight of 224.05 g/mol. Its IUPAC name is 5-bromo-1-(difluoromethyl)-3-methyl-2H-pyridine.

Molecular Properties

Compound Name5-bromo-1-(difluoromethyl)-3-methyl-2H-pyridine
PubChem CID175955975
Molecular FormulaC7H8BrF2N
Molecular Weight224.05 g/mol
Exact Mass222.98
IUPAC Name5-bromo-1-(difluoromethyl)-3-methyl-2H-pyridine
SMILESCC1=CC(Br)=CN(C(F)F)C1
InChIInChI=1S/C7H8BrF2N/c1-5-2-6(8)4-11(3-5)7(9)10/h2,4,7H,3H2,1H3
InChIKeyBTZNDKRTOOMAFA-UHFFFAOYSA-N
XLogP2.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.05
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(difluoromethyl)-3-methyl-2H-pyridine?
The IUPAC name of 5-bromo-1-(difluoromethyl)-3-methyl-2H-pyridine (CID 175955975) is 5-bromo-1-(difluoromethyl)-3-methyl-2H-pyridine.
What is the SMILES notation for 5-bromo-1-(difluoromethyl)-3-methyl-2H-pyridine?
The canonical SMILES for 5-bromo-1-(difluoromethyl)-3-methyl-2H-pyridine is CC1=CC(Br)=CN(C(F)F)C1.
What is the InChIKey of 5-bromo-1-(difluoromethyl)-3-methyl-2H-pyridine?
The InChIKey is BTZNDKRTOOMAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF2N/c1-5-2-6(8)4-11(3-5)7(9)10/h2,4,7H,3H2,1H3.
What are the key properties of 5-bromo-1-(difluoromethyl)-3-methyl-2H-pyridine?
5-bromo-1-(difluoromethyl)-3-methyl-2H-pyridine has a molecular weight of 224.05 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(difluoromethyl)-3-methyl-2H-pyridine is sourced from PubChem (CID 175955975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).