2-bromo-3-[4-(difluoromethylsulfonyl)-2-nitrophenoxy]pyridine

C12H7BrF2N2O5S — CID 133298492

IUPAC2-bromo-3-[4-(difluoromethylsulfonyl)-2-nitrophenoxy]pyridine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1Oc1cccnc1Br
InChIInChI=1S/C12H7BrF2N2O5S/c13-11-10(2-1-5-16-11)22-9-4-3-7(6-8(9)17(18)19)23(20,21)12(14)15/h1-6,12H
InChIKeyQUXYHZAGKAFMKH-UHFFFAOYSA-N
MW409.16 g/mol
LogP3.54
Rot. Bonds5

About 2-bromo-3-[4-(difluoromethylsulfonyl)-2-nitrophenoxy]pyridine

2-bromo-3-[4-(difluoromethylsulfonyl)-2-nitrophenoxy]pyridine (PubChem CID 133298492) has the molecular formula C12H7BrF2N2O5S and a molecular weight of 409.16 g/mol. Its IUPAC name is 2-bromo-3-[4-(difluoromethylsulfonyl)-2-nitrophenoxy]pyridine.

Molecular Properties

Compound Name2-bromo-3-[4-(difluoromethylsulfonyl)-2-nitrophenoxy]pyridine
PubChem CID133298492
Molecular FormulaC12H7BrF2N2O5S
Molecular Weight409.16 g/mol
Exact Mass407.92
IUPAC Name2-bromo-3-[4-(difluoromethylsulfonyl)-2-nitrophenoxy]pyridine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1Oc1cccnc1Br
InChIInChI=1S/C12H7BrF2N2O5S/c13-11-10(2-1-5-16-11)22-9-4-3-7(6-8(9)17(18)19)23(20,21)12(14)15/h1-6,12H
InChIKeyQUXYHZAGKAFMKH-UHFFFAOYSA-N
XLogP3.54
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.16
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-bromo-3-[4-(difluoromethylsulfonyl)-2-nitrophenoxy]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-3-(4-chloro-2-nitrophenoxy)pyridine
CID 12569050
8-(2,4-dinitrophenoxy)quinoline
CID 1422298
2-[4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 133298667
2-chloro-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyridine
CID 2779612
1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene
CID 66999029
4-(4-bromo-2-fluorophenoxy)-3-nitrobenzenesulfonamide
CID 9112472
1-methyl-3-(4-methylsulfonyl-2-nitrophenoxy)-2-nitrobenzene
CID 133391416
3-bromo-2-(2-nitrophenoxy)pyridine
CID 61373940
2-bromo-4-fluoro-1-(2-nitrophenoxy)benzene
CID 9112165
N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-ethoxy-3-fluoroaniline
CID 133298124
4-(2,6-dichlorophenoxy)-3-nitrobenzenesulfonamide
CID 2798123
2-fluoro-6-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile
CID 133391512

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[4-(difluoromethylsulfonyl)-2-nitrophenoxy]pyridine?
The IUPAC name of 2-bromo-3-[4-(difluoromethylsulfonyl)-2-nitrophenoxy]pyridine (CID 133298492) is 2-bromo-3-[4-(difluoromethylsulfonyl)-2-nitrophenoxy]pyridine.
What is the SMILES notation for 2-bromo-3-[4-(difluoromethylsulfonyl)-2-nitrophenoxy]pyridine?
The canonical SMILES for 2-bromo-3-[4-(difluoromethylsulfonyl)-2-nitrophenoxy]pyridine is O=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1Oc1cccnc1Br.
What is the InChIKey of 2-bromo-3-[4-(difluoromethylsulfonyl)-2-nitrophenoxy]pyridine?
The InChIKey is QUXYHZAGKAFMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF2N2O5S/c13-11-10(2-1-5-16-11)22-9-4-3-7(6-8(9)17(18)19)23(20,21)12(14)15/h1-6,12H.
What are the key properties of 2-bromo-3-[4-(difluoromethylsulfonyl)-2-nitrophenoxy]pyridine?
2-bromo-3-[4-(difluoromethylsulfonyl)-2-nitrophenoxy]pyridine has a molecular weight of 409.16 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[4-(difluoromethylsulfonyl)-2-nitrophenoxy]pyridine is sourced from PubChem (CID 133298492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).