3-bromo-6-fluoro-1,2-dihydropyridine

C5H5BrFN — CID 126729724

IUPAC3-bromo-6-fluoro-1,2-dihydropyridine
SMILESFC1=CC=C(Br)CN1
InChIInChI=1S/C5H5BrFN/c6-4-1-2-5(7)8-3-4/h1-2,8H,3H2
InChIKeySSWNIDBHRIUHFN-UHFFFAOYSA-N
MW178.00 g/mol
LogP1.68
Rot. Bonds

About 3-bromo-6-fluoro-1,2-dihydropyridine

3-bromo-6-fluoro-1,2-dihydropyridine (PubChem CID 126729724) has the molecular formula C5H5BrFN and a molecular weight of 178.00 g/mol. Its IUPAC name is 3-bromo-6-fluoro-1,2-dihydropyridine.

Molecular Properties

Compound Name3-bromo-6-fluoro-1,2-dihydropyridine
PubChem CID126729724
Molecular FormulaC5H5BrFN
Molecular Weight178.00 g/mol
Exact Mass176.96
IUPAC Name3-bromo-6-fluoro-1,2-dihydropyridine
SMILESFC1=CC=C(Br)CN1
InChIInChI=1S/C5H5BrFN/c6-4-1-2-5(7)8-3-4/h1-2,8H,3H2
InChIKeySSWNIDBHRIUHFN-UHFFFAOYSA-N
XLogP1.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.00
LogP ≤ 51.68
H-Bond Donors ≤ 51
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 3-bromo-6-fluoro-1,2-dihydropyridine?
The IUPAC name of 3-bromo-6-fluoro-1,2-dihydropyridine (CID 126729724) is 3-bromo-6-fluoro-1,2-dihydropyridine.
What is the SMILES notation for 3-bromo-6-fluoro-1,2-dihydropyridine?
The canonical SMILES for 3-bromo-6-fluoro-1,2-dihydropyridine is FC1=CC=C(Br)CN1.
What is the InChIKey of 3-bromo-6-fluoro-1,2-dihydropyridine?
The InChIKey is SSWNIDBHRIUHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrFN/c6-4-1-2-5(7)8-3-4/h1-2,8H,3H2.
What are the key properties of 3-bromo-6-fluoro-1,2-dihydropyridine?
3-bromo-6-fluoro-1,2-dihydropyridine has a molecular weight of 178.00 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-fluoro-1,2-dihydropyridine is sourced from PubChem (CID 126729724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).