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

C15H12BrF3N2O4 — CID 57396981

IUPAC3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethoxy]-6-methyl-2-nitropyridine
SMILESCc1ccc(OCCOc2ccc(Br)cc2C(F)(F)F)c([N+](=O)[O-])n1
InChIInChI=1S/C15H12BrF3N2O4/c1-9-2-4-13(14(20-9)21(22)23)25-7-6-24-12-5-3-10(16)8-11(12)15(17,18)19/h2-5,8H,6-7H2,1H3
InChIKeyJERCGDSEVKGARJ-UHFFFAOYSA-N
MW421.17 g/mol
LogP4.54
Rot. Bonds6

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

3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethoxy]-6-methyl-2-nitropyridine (PubChem CID 57396981) has the molecular formula C15H12BrF3N2O4 and a molecular weight of 421.17 g/mol. Its IUPAC name is 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethoxy]-6-methyl-2-nitropyridine.

Molecular Properties

Compound Name3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethoxy]-6-methyl-2-nitropyridine
PubChem CID57396981
Molecular FormulaC15H12BrF3N2O4
Molecular Weight421.17 g/mol
Exact Mass419.99
IUPAC Name3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethoxy]-6-methyl-2-nitropyridine
SMILESCc1ccc(OCCOc2ccc(Br)cc2C(F)(F)F)c([N+](=O)[O-])n1
InChIInChI=1S/C15H12BrF3N2O4/c1-9-2-4-13(14(20-9)21(22)23)25-7-6-24-12-5-3-10(16)8-11(12)15(17,18)19/h2-5,8H,6-7H2,1H3
InChIKeyJERCGDSEVKGARJ-UHFFFAOYSA-N
XLogP4.54
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.17
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Methyl-2-nitro-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyridine
CID 2800218
6-Methyl-3-[(4-methylbenzyl)oxy]-2-nitropyridine
CID 2800220
6-Methyl-2-nitro-3-[(4-nitrophenyl)methoxy]pyridine
CID 3920507
3-[(2-Bromophenyl)methoxy]-6-methyl-2-nitropyridine
CID 16329444
3-[(4-Bromo-2-fluorophenyl)methoxy]-2-nitropyridine
CID 16277877
6-Methyl-3-[(2-methylphenyl)methoxy]-2-nitropyridine
CID 9108965
3-[(4-Bromophenyl)methoxy]-6-methyl-2-nitropyridine
CID 3462706
3-[2-(4-Bromophenoxy)ethoxy]-6-methyl-2-nitropyridine
CID 3879894
3-[2-(3-Bromophenoxy)ethoxy]-6-methyl-2-nitropyridine
CID 4260746
3-[(2-Bromo-4,5-diethoxyphenyl)methoxy]-6-methyl-2-nitropyridine
CID 16306897
3-[2-(2,4-Dimethylphenoxy)ethoxy]-6-methyl-2-nitropyridine
CID 44620886
6-Methyl-2-nitro-3-(2-phenoxyethoxy)pyridine
CID 44620888

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethoxy]-6-methyl-2-nitropyridine?
The IUPAC name of 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethoxy]-6-methyl-2-nitropyridine (CID 57396981) is 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethoxy]-6-methyl-2-nitropyridine.
What is the SMILES notation for 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethoxy]-6-methyl-2-nitropyridine?
The canonical SMILES for 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethoxy]-6-methyl-2-nitropyridine is Cc1ccc(OCCOc2ccc(Br)cc2C(F)(F)F)c([N+](=O)[O-])n1.
What is the InChIKey of 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethoxy]-6-methyl-2-nitropyridine?
The InChIKey is JERCGDSEVKGARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3N2O4/c1-9-2-4-13(14(20-9)21(22)23)25-7-6-24-12-5-3-10(16)8-11(12)15(17,18)19/h2-5,8H,6-7H2,1H3.
What are the key properties of 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethoxy]-6-methyl-2-nitropyridine?
3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethoxy]-6-methyl-2-nitropyridine has a molecular weight of 421.17 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethoxy]-6-methyl-2-nitropyridine is sourced from PubChem (CID 57396981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).