methyl 3-bromo-2-(3,4-difluoro-2-methylphenoxy)-5-(trifluoromethyl)pyridine-4-carboxylate

C15H9BrF5NO3 — CID 169249301

IUPACmethyl 3-bromo-2-(3,4-difluoro-2-methylphenoxy)-5-(trifluoromethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)cnc(Oc2ccc(F)c(F)c2C)c1Br
InChIInChI=1S/C15H9BrF5NO3/c1-6-9(4-3-8(17)12(6)18)25-13-11(16)10(14(23)24-2)7(5-22-13)15(19,20)21/h3-5H,1-2H3
InChIKeyQBSDPERQOBHKQF-UHFFFAOYSA-N
MW426.14 g/mol
LogP5.03
Rot. Bonds3

About methyl 3-bromo-2-(3,4-difluoro-2-methylphenoxy)-5-(trifluoromethyl)pyridine-4-carboxylate

methyl 3-bromo-2-(3,4-difluoro-2-methylphenoxy)-5-(trifluoromethyl)pyridine-4-carboxylate (PubChem CID 169249301) has the molecular formula C15H9BrF5NO3 and a molecular weight of 426.14 g/mol. Its IUPAC name is methyl 3-bromo-2-(3,4-difluoro-2-methylphenoxy)-5-(trifluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-2-(3,4-difluoro-2-methylphenoxy)-5-(trifluoromethyl)pyridine-4-carboxylate
PubChem CID169249301
Molecular FormulaC15H9BrF5NO3
Molecular Weight426.14 g/mol
Exact Mass424.97
IUPAC Namemethyl 3-bromo-2-(3,4-difluoro-2-methylphenoxy)-5-(trifluoromethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)cnc(Oc2ccc(F)c(F)c2C)c1Br
InChIInChI=1S/C15H9BrF5NO3/c1-6-9(4-3-8(17)12(6)18)25-13-11(16)10(14(23)24-2)7(5-22-13)15(19,20)21/h3-5H,1-2H3
InChIKeyQBSDPERQOBHKQF-UHFFFAOYSA-N
XLogP5.03
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.14
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 169249198
3-bromo-2-(4-fluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)pyridine
CID 169249031
methyl 5-chloro-2-(3,4-difluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 169249507
N-(4-acetyl-5-bromo-6-methoxy-3-pyridinyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)benzamide
CID 169249244
tert-butyl 6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)benzoate
CID 154643784
methyl 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylate
CID 171072239
methyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate
CID 162581639
methyl 2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate
CID 134671936
methyl 2,6-difluoro-3-methyl-4-(trifluoromethyl)benzoate
CID 154645474
methyl 2-bromo-4-(trifluoromethyl)pyridine-3-carboxylate
CID 118704454
methyl 5-fluoro-3-methyl-2-(trifluoromethyl)pyridine-4-carboxylate
CID 169249087
methyl 4-bromo-3,5-difluoropyridine-2-carboxylate
CID 141301095

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-(3,4-difluoro-2-methylphenoxy)-5-(trifluoromethyl)pyridine-4-carboxylate?
The IUPAC name of methyl 3-bromo-2-(3,4-difluoro-2-methylphenoxy)-5-(trifluoromethyl)pyridine-4-carboxylate (CID 169249301) is methyl 3-bromo-2-(3,4-difluoro-2-methylphenoxy)-5-(trifluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-bromo-2-(3,4-difluoro-2-methylphenoxy)-5-(trifluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 3-bromo-2-(3,4-difluoro-2-methylphenoxy)-5-(trifluoromethyl)pyridine-4-carboxylate is COC(=O)c1c(C(F)(F)F)cnc(Oc2ccc(F)c(F)c2C)c1Br.
What is the InChIKey of methyl 3-bromo-2-(3,4-difluoro-2-methylphenoxy)-5-(trifluoromethyl)pyridine-4-carboxylate?
The InChIKey is QBSDPERQOBHKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF5NO3/c1-6-9(4-3-8(17)12(6)18)25-13-11(16)10(14(23)24-2)7(5-22-13)15(19,20)21/h3-5H,1-2H3.
What are the key properties of methyl 3-bromo-2-(3,4-difluoro-2-methylphenoxy)-5-(trifluoromethyl)pyridine-4-carboxylate?
methyl 3-bromo-2-(3,4-difluoro-2-methylphenoxy)-5-(trifluoromethyl)pyridine-4-carboxylate has a molecular weight of 426.14 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-(3,4-difluoro-2-methylphenoxy)-5-(trifluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 169249301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).