methyl 4-(bromomethyl)-3-iodo-5-(trifluoromethoxy)pyridine-2-carboxylate

C9H6BrF3INO3 — CID 134681050

IUPACmethyl 4-(bromomethyl)-3-iodo-5-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(OC(F)(F)F)c(CBr)c1I
InChIInChI=1S/C9H6BrF3INO3/c1-17-8(16)7-6(14)4(2-10)5(3-15-7)18-9(11,12)13/h3H,2H2,1H3
InChIKeyXKTIUPBPHVQACU-UHFFFAOYSA-N
MW439.95 g/mol
LogP3.27
Rot. Bonds3

About methyl 4-(bromomethyl)-3-iodo-5-(trifluoromethoxy)pyridine-2-carboxylate

methyl 4-(bromomethyl)-3-iodo-5-(trifluoromethoxy)pyridine-2-carboxylate (PubChem CID 134681050) has the molecular formula C9H6BrF3INO3 and a molecular weight of 439.95 g/mol. Its IUPAC name is methyl 4-(bromomethyl)-3-iodo-5-(trifluoromethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(bromomethyl)-3-iodo-5-(trifluoromethoxy)pyridine-2-carboxylate
PubChem CID134681050
Molecular FormulaC9H6BrF3INO3
Molecular Weight439.95 g/mol
Exact Mass438.85
IUPAC Namemethyl 4-(bromomethyl)-3-iodo-5-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(OC(F)(F)F)c(CBr)c1I
InChIInChI=1S/C9H6BrF3INO3/c1-17-8(16)7-6(14)4(2-10)5(3-15-7)18-9(11,12)13/h3H,2H2,1H3
InChIKeyXKTIUPBPHVQACU-UHFFFAOYSA-N
XLogP3.27
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(bromomethyl)-4-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134679850
methyl 4-(fluoromethyl)-3-methoxy-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134677024
methyl 5-(fluoromethyl)-3-iodo-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134669057
methyl 3-iodo-2-methyl-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 134666957
methyl 3-hydroxy-4-methyl-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134679830
methyl 2-iodo-4-methyl-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679080
methyl 3-fluoro-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 134663820
3-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134672974
methyl 3-(fluoromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134665380
methyl 5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 134663702
2-(bromomethyl)-3-iodo-4-methoxy-5-(trifluoromethoxy)pyridine
CID 118815700
ethyl 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134667724

Frequently Asked Questions

What is the IUPAC name of methyl 4-(bromomethyl)-3-iodo-5-(trifluoromethoxy)pyridine-2-carboxylate?
The IUPAC name of methyl 4-(bromomethyl)-3-iodo-5-(trifluoromethoxy)pyridine-2-carboxylate (CID 134681050) is methyl 4-(bromomethyl)-3-iodo-5-(trifluoromethoxy)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-(bromomethyl)-3-iodo-5-(trifluoromethoxy)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-(bromomethyl)-3-iodo-5-(trifluoromethoxy)pyridine-2-carboxylate is COC(=O)c1ncc(OC(F)(F)F)c(CBr)c1I.
What is the InChIKey of methyl 4-(bromomethyl)-3-iodo-5-(trifluoromethoxy)pyridine-2-carboxylate?
The InChIKey is XKTIUPBPHVQACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3INO3/c1-17-8(16)7-6(14)4(2-10)5(3-15-7)18-9(11,12)13/h3H,2H2,1H3.
What are the key properties of methyl 4-(bromomethyl)-3-iodo-5-(trifluoromethoxy)pyridine-2-carboxylate?
methyl 4-(bromomethyl)-3-iodo-5-(trifluoromethoxy)pyridine-2-carboxylate has a molecular weight of 439.95 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(bromomethyl)-3-iodo-5-(trifluoromethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 134681050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).