3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine

C13H7BrClF3N2O3 — CID 58153380

IUPAC3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine
SMILESCc1nc(Oc2ccc(Cl)c(C(F)(F)F)c2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H7BrClF3N2O3/c1-6-11(20(21)22)5-9(14)12(19-6)23-7-2-3-10(15)8(4-7)13(16,17)18/h2-5H,1H3
InChIKeyWKGBPMDAQWJFKI-UHFFFAOYSA-N
MW411.56 g/mol
LogP5.53
Rot. Bonds3

About 3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine

3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine (PubChem CID 58153380) has the molecular formula C13H7BrClF3N2O3 and a molecular weight of 411.56 g/mol. Its IUPAC name is 3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine.

Molecular Properties

Compound Name3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine
PubChem CID58153380
Molecular FormulaC13H7BrClF3N2O3
Molecular Weight411.56 g/mol
Exact Mass409.93
IUPAC Name3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine
SMILESCc1nc(Oc2ccc(Cl)c(C(F)(F)F)c2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H7BrClF3N2O3/c1-6-11(20(21)22)5-9(14)12(19-6)23-7-2-3-10(15)8(4-7)13(16,17)18/h2-5H,1H3
InChIKeyWKGBPMDAQWJFKI-UHFFFAOYSA-N
XLogP5.53
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.56
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
2-(4-bromo-5-fluoro-2-nitrophenoxy)-3-chloro-5,6-dimethylpyrazine
CID 103483229
2-chloro-3-(4-methoxy-3-nitrophenoxy)-5,6-dimethylpyrazine
CID 103201617
5-bromo-2-chloro-6-methyl-3-nitropyridine
CID 10610778
1-chloro-4-[4-[(E)-2-nitroethenyl]phenoxy]-2-(trifluoromethyl)benzene
CID 67775160
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22537852
ethyl 2-[4-[(6-methyl-5-nitro-2-pyridinyl)oxy]-2-(trifluoromethyl)anilino]acetate
CID 143481972
5-bromo-2-(3-chloro-4-nitrophenoxy)-4-methoxypyrimidine
CID 106999309
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenethiol
CID 150940560
1-chloro-4-methyl-2-nitro-5-(trifluoromethyl)benzene
CID 91757389

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine?
The IUPAC name of 3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine (CID 58153380) is 3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine.
What is the SMILES notation for 3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine?
The canonical SMILES for 3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine is Cc1nc(Oc2ccc(Cl)c(C(F)(F)F)c2)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine?
The InChIKey is WKGBPMDAQWJFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClF3N2O3/c1-6-11(20(21)22)5-9(14)12(19-6)23-7-2-3-10(15)8(4-7)13(16,17)18/h2-5H,1H3.
What are the key properties of 3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine?
3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine has a molecular weight of 411.56 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine is sourced from PubChem (CID 58153380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).