3-bromo-2-chloro-4-methyl-5-nitropyridine;3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-4-methyl-5-nitropyridine;4-chloro-3-(trifluoromethyl)phenol

C26H15Br2Cl3F6N4O6 — CID 158938626

IUPAC3-bromo-2-chloro-4-methyl-5-nitropyridine;3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-4-methyl-5-nitropyridine;4-chloro-3-(trifluoromethyl)phenol
SMILESCc1c([N+](=O)[O-])cnc(Cl)c1Br.Cc1c([N+](=O)[O-])cnc(Oc2ccc(Cl)c(C(F)(F)F)c2)c1Br.Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H7BrClF3N2O3.C7H4ClF3O.C6H4BrClN2O2/c1-6-10(20(21)22)5-19-12(11(6)14)23-7-2-3-9(15)8(4-7)13(16,17)18;8-6-2-1-4(12)3-5(6)7(9,10)11;1-3-4(10(11)12)2-9-6(8)5(3)7/h2-5H,1H3;1-3,12H;2H,1H3
InChIKeyJJYSVEDGGBUPCM-UHFFFAOYSA-N
MW859.58 g/mol
LogP11.30
Rot. Bonds4

About 3-bromo-2-chloro-4-methyl-5-nitropyridine;3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-4-methyl-5-nitropyridine;4-chloro-3-(trifluoromethyl)phenol

3-bromo-2-chloro-4-methyl-5-nitropyridine;3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-4-methyl-5-nitropyridine;4-chloro-3-(trifluoromethyl)phenol (PubChem CID 158938626) has the molecular formula C26H15Br2Cl3F6N4O6 and a molecular weight of 859.58 g/mol. Its IUPAC name is 3-bromo-2-chloro-4-methyl-5-nitropyridine;3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-4-methyl-5-nitropyridine;4-chloro-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-bromo-2-chloro-4-methyl-5-nitropyridine;3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-4-methyl-5-nitropyridine;4-chloro-3-(trifluoromethyl)phenol
PubChem CID158938626
Molecular FormulaC26H15Br2Cl3F6N4O6
Molecular Weight859.58 g/mol
Exact Mass855.83
IUPAC Name3-bromo-2-chloro-4-methyl-5-nitropyridine;3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-4-methyl-5-nitropyridine;4-chloro-3-(trifluoromethyl)phenol
SMILESCc1c([N+](=O)[O-])cnc(Cl)c1Br.Cc1c([N+](=O)[O-])cnc(Oc2ccc(Cl)c(C(F)(F)F)c2)c1Br.Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H7BrClF3N2O3.C7H4ClF3O.C6H4BrClN2O2/c1-6-10(20(21)22)5-19-12(11(6)14)23-7-2-3-9(15)8(4-7)13(16,17)18;8-6-2-1-4(12)3-5(6)7(9,10)11;1-3-4(10(11)12)2-9-6(8)5(3)7/h2-5H,1H3;1-3,12H;2H,1H3
InChIKeyJJYSVEDGGBUPCM-UHFFFAOYSA-N
XLogP11.30
TPSA141.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.58
LogP ≤ 511.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-bromo-2-chloro-4-methyl-5-nitropyridine;3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-4-methyl-5-nitropyridine;4-chloro-3-(trifluoromethyl)phenol 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

3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine
CID 58153380
2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine-3-carbonitrile
CID 66940256
3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine;2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(4-fluorophenyl)-6-methyl-5-nitropyridine;(4-fluorophenyl)boronic acid
CID 160784376
4-[(5-bromo-3-nitro-2-pyridinyl)oxy]phenol
CID 61229997
2-bromo-3,4,5-trifluoro-6-nitrophenol;4-chloro-3-(trifluoromethyl)phenol
CID 158746039
5-bromo-2-(4-chloro-3,5-dimethylphenoxy)-3-nitropyridine
CID 61374175
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
5-bromo-6-(4-chloro-3-fluorophenoxy)-4-methylpyridin-3-amine
CID 113420590
5-chloro-2-(3-chloro-4-nitrophenoxy)-3-fluoropyridine
CID 79733624
3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]phenol
CID 106750050
4-chloro-N-(methoxymethyl)-N-[5-methyl-2-(3-nitrophenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 167495725
5-bromo-3-chloro-2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyridine
CID 103583775

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-4-methyl-5-nitropyridine;3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-4-methyl-5-nitropyridine;4-chloro-3-(trifluoromethyl)phenol?
The IUPAC name of 3-bromo-2-chloro-4-methyl-5-nitropyridine;3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-4-methyl-5-nitropyridine;4-chloro-3-(trifluoromethyl)phenol (CID 158938626) is 3-bromo-2-chloro-4-methyl-5-nitropyridine;3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-4-methyl-5-nitropyridine;4-chloro-3-(trifluoromethyl)phenol.
What is the SMILES notation for 3-bromo-2-chloro-4-methyl-5-nitropyridine;3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-4-methyl-5-nitropyridine;4-chloro-3-(trifluoromethyl)phenol?
The canonical SMILES for 3-bromo-2-chloro-4-methyl-5-nitropyridine;3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-4-methyl-5-nitropyridine;4-chloro-3-(trifluoromethyl)phenol is Cc1c([N+](=O)[O-])cnc(Cl)c1Br.Cc1c([N+](=O)[O-])cnc(Oc2ccc(Cl)c(C(F)(F)F)c2)c1Br.Oc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-2-chloro-4-methyl-5-nitropyridine;3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-4-methyl-5-nitropyridine;4-chloro-3-(trifluoromethyl)phenol?
The InChIKey is JJYSVEDGGBUPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClF3N2O3.C7H4ClF3O.C6H4BrClN2O2/c1-6-10(20(21)22)5-19-12(11(6)14)23-7-2-3-9(15)8(4-7)13(16,17)18;8-6-2-1-4(12)3-5(6)7(9,10)11;1-3-4(10(11)12)2-9-6(8)5(3)7/h2-5H,1H3;1-3,12H;2H,1H3.
What are the key properties of 3-bromo-2-chloro-4-methyl-5-nitropyridine;3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-4-methyl-5-nitropyridine;4-chloro-3-(trifluoromethyl)phenol?
3-bromo-2-chloro-4-methyl-5-nitropyridine;3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-4-methyl-5-nitropyridine;4-chloro-3-(trifluoromethyl)phenol has a molecular weight of 859.58 g/mol, XLogP of 11.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-4-methyl-5-nitropyridine;3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-4-methyl-5-nitropyridine;4-chloro-3-(trifluoromethyl)phenol is sourced from PubChem (CID 158938626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).