2-[1-azido-2-(3,5-difluorophenyl)ethyl]-3,6-dibromopyridine

C13H8Br2F2N4 — CID 151913651

IUPAC2-[1-azido-2-(3,5-difluorophenyl)ethyl]-3,6-dibromopyridine
SMILES[N-]=[N+]=NC(Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br
InChIInChI=1S/C13H8Br2F2N4/c14-10-1-2-12(15)19-13(10)11(20-21-18)5-7-3-8(16)6-9(17)4-7/h1-4,6,11H,5H2
InChIKeySVHRZFRHGKGIQD-UHFFFAOYSA-N
MW418.04 g/mol
LogP5.48
Rot. Bonds4

About 2-[1-azido-2-(3,5-difluorophenyl)ethyl]-3,6-dibromopyridine

2-[1-azido-2-(3,5-difluorophenyl)ethyl]-3,6-dibromopyridine (PubChem CID 151913651) has the molecular formula C13H8Br2F2N4 and a molecular weight of 418.04 g/mol. Its IUPAC name is 2-[1-azido-2-(3,5-difluorophenyl)ethyl]-3,6-dibromopyridine.

Molecular Properties

Compound Name2-[1-azido-2-(3,5-difluorophenyl)ethyl]-3,6-dibromopyridine
PubChem CID151913651
Molecular FormulaC13H8Br2F2N4
Molecular Weight418.04 g/mol
Exact Mass415.91
IUPAC Name2-[1-azido-2-(3,5-difluorophenyl)ethyl]-3,6-dibromopyridine
SMILES[N-]=[N+]=NC(Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br
InChIInChI=1S/C13H8Br2F2N4/c14-10-1-2-12(15)19-13(10)11(20-21-18)5-7-3-8(16)6-9(17)4-7/h1-4,6,11H,5H2
InChIKeySVHRZFRHGKGIQD-UHFFFAOYSA-N
XLogP5.48
TPSA61.65 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.04
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

CID 153435889
CID 153435889
1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine
CID 123767101
tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90290190
1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-(2-methylpropyl)-4-oxopentanoic acid
CID 168916186
N-[(2R)-2-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 90280123
[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid
CID 158221967
1-(4-bromo-3-fluorophenyl)-2-(3,5-difluorophenyl)-N-ethylethanamine
CID 105412447
1-(4-bromo-3-methylphenyl)-2-(3,5-difluorophenyl)-N-ethylethanamine
CID 105412567
1-(2-bromo-5-fluorophenyl)-2-(3,5-difluorophenyl)ethanamine
CID 105412511
N-[1-(2-bromophenyl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine
CID 105406037
CID 162530604
CID 162530604
[6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid
CID 90375598

Frequently Asked Questions

What is the IUPAC name of 2-[1-azido-2-(3,5-difluorophenyl)ethyl]-3,6-dibromopyridine?
The IUPAC name of 2-[1-azido-2-(3,5-difluorophenyl)ethyl]-3,6-dibromopyridine (CID 151913651) is 2-[1-azido-2-(3,5-difluorophenyl)ethyl]-3,6-dibromopyridine.
What is the SMILES notation for 2-[1-azido-2-(3,5-difluorophenyl)ethyl]-3,6-dibromopyridine?
The canonical SMILES for 2-[1-azido-2-(3,5-difluorophenyl)ethyl]-3,6-dibromopyridine is [N-]=[N+]=NC(Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.
What is the InChIKey of 2-[1-azido-2-(3,5-difluorophenyl)ethyl]-3,6-dibromopyridine?
The InChIKey is SVHRZFRHGKGIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2F2N4/c14-10-1-2-12(15)19-13(10)11(20-21-18)5-7-3-8(16)6-9(17)4-7/h1-4,6,11H,5H2.
What are the key properties of 2-[1-azido-2-(3,5-difluorophenyl)ethyl]-3,6-dibromopyridine?
2-[1-azido-2-(3,5-difluorophenyl)ethyl]-3,6-dibromopyridine has a molecular weight of 418.04 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-azido-2-(3,5-difluorophenyl)ethyl]-3,6-dibromopyridine is sourced from PubChem (CID 151913651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).