methyl 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylate

C9H6BrF3INO3 — CID 134662859

IUPACmethyl 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(I)nc(OC(F)(F)F)c1CBr
InChIInChI=1S/C9H6BrF3INO3/c1-17-8(16)4-2-6(14)15-7(5(4)3-10)18-9(11,12)13/h2H,3H2,1H3
InChIKeyCRNZVRPBRLMRGB-UHFFFAOYSA-N
MW439.95 g/mol
LogP3.27
Rot. Bonds3

About methyl 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylate

methyl 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylate (PubChem CID 134662859) has the molecular formula C9H6BrF3INO3 and a molecular weight of 439.95 g/mol. Its IUPAC name is methyl 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylate
PubChem CID134662859
Molecular FormulaC9H6BrF3INO3
Molecular Weight439.95 g/mol
Exact Mass438.85
IUPAC Namemethyl 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(I)nc(OC(F)(F)F)c1CBr
InChIInChI=1S/C9H6BrF3INO3/c1-17-8(16)4-2-6(14)15-7(5(4)3-10)18-9(11,12)13/h2H,3H2,1H3
InChIKeyCRNZVRPBRLMRGB-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134676564
methyl 5-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663610
methyl 5-iodo-2-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134659054
methyl 5-iodo-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134660175
methyl 6-iodo-5-methyl-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134665753
methyl 5-iodo-6-methyl-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134664730
methyl 2-iodo-5-methyl-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134665755
methyl 6-(bromomethyl)-3-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 134676098
2-[4-(fluoromethyl)-6-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118840435
methyl 5-(aminomethyl)-4-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668714
methyl 5-(chloromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134662960
methyl 3-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134672507

Frequently Asked Questions

What is the IUPAC name of methyl 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylate?
The IUPAC name of methyl 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylate (CID 134662859) is methyl 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylate?
The canonical SMILES for methyl 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylate is COC(=O)c1cc(I)nc(OC(F)(F)F)c1CBr.
What is the InChIKey of methyl 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylate?
The InChIKey is CRNZVRPBRLMRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3INO3/c1-17-8(16)4-2-6(14)15-7(5(4)3-10)18-9(11,12)13/h2H,3H2,1H3.
What are the key properties of methyl 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylate?
methyl 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-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 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylate is sourced from PubChem (CID 134662859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).