methyl 2-[2-(bromomethyl)-3-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate

C11H11BrF3NO4 — CID 134669365

IUPACmethyl 2-[2-(bromomethyl)-3-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate
SMILESCOC(=O)Cc1c(OC(F)(F)F)cnc(CBr)c1OC
InChIInChI=1S/C11H11BrF3NO4/c1-18-9(17)3-6-8(20-11(13,14)15)5-16-7(4-12)10(6)19-2/h5H,3-4H2,1-2H3
InChIKeyGJPLDMLSOIVAEE-UHFFFAOYSA-N
MW358.11 g/mol
LogP2.60
Rot. Bonds5

About methyl 2-[2-(bromomethyl)-3-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate

methyl 2-[2-(bromomethyl)-3-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate (PubChem CID 134669365) has the molecular formula C11H11BrF3NO4 and a molecular weight of 358.11 g/mol. Its IUPAC name is methyl 2-[2-(bromomethyl)-3-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(bromomethyl)-3-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate
PubChem CID134669365
Molecular FormulaC11H11BrF3NO4
Molecular Weight358.11 g/mol
Exact Mass356.98
IUPAC Namemethyl 2-[2-(bromomethyl)-3-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate
SMILESCOC(=O)Cc1c(OC(F)(F)F)cnc(CBr)c1OC
InChIInChI=1S/C11H11BrF3NO4/c1-18-9(17)3-6-8(20-11(13,14)15)5-16-7(4-12)10(6)19-2/h5H,3-4H2,1-2H3
InChIKeyGJPLDMLSOIVAEE-UHFFFAOYSA-N
XLogP2.60
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.11
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(chloromethyl)-5-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134668336
methyl 2-[2-iodo-5-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134661473
2-[6-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134682332
methyl 2-[2-(fluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134681457
methyl 2-[4-(aminomethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668868
methyl 2-[3-(aminomethyl)-2-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134665613
methyl 2-[3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679506
2-(bromomethyl)-3-iodo-4-methoxy-5-(trifluoromethoxy)pyridine
CID 118815700
methyl 2-[3-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682144
methyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134677069
methyl 2-[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 134682906
methyl 2-[4-(bromomethyl)-6-fluoro-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134665316

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(bromomethyl)-3-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate?
The IUPAC name of methyl 2-[2-(bromomethyl)-3-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate (CID 134669365) is methyl 2-[2-(bromomethyl)-3-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[2-(bromomethyl)-3-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate?
The canonical SMILES for methyl 2-[2-(bromomethyl)-3-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate is COC(=O)Cc1c(OC(F)(F)F)cnc(CBr)c1OC.
What is the InChIKey of methyl 2-[2-(bromomethyl)-3-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate?
The InChIKey is GJPLDMLSOIVAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO4/c1-18-9(17)3-6-8(20-11(13,14)15)5-16-7(4-12)10(6)19-2/h5H,3-4H2,1-2H3.
What are the key properties of methyl 2-[2-(bromomethyl)-3-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate?
methyl 2-[2-(bromomethyl)-3-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate has a molecular weight of 358.11 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(bromomethyl)-3-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate is sourced from PubChem (CID 134669365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).