methyl 2-[4-(chloromethyl)-5-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate

C10H8ClF3INO3 — CID 134680024

IUPACmethyl 2-[4-(chloromethyl)-5-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1ncc(I)c(CCl)c1OC(F)(F)F
InChIInChI=1S/C10H8ClF3INO3/c1-18-8(17)2-7-9(19-10(12,13)14)5(3-11)6(15)4-16-7/h4H,2-3H2,1H3
InChIKeyRSQTXPIPQRTTJC-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.04
Rot. Bonds4

About methyl 2-[4-(chloromethyl)-5-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate

methyl 2-[4-(chloromethyl)-5-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate (PubChem CID 134680024) has the molecular formula C10H8ClF3INO3 and a molecular weight of 409.53 g/mol. Its IUPAC name is methyl 2-[4-(chloromethyl)-5-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(chloromethyl)-5-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate
PubChem CID134680024
Molecular FormulaC10H8ClF3INO3
Molecular Weight409.53 g/mol
Exact Mass408.92
IUPAC Namemethyl 2-[4-(chloromethyl)-5-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1ncc(I)c(CCl)c1OC(F)(F)F
InChIInChI=1S/C10H8ClF3INO3/c1-18-8(17)2-7-9(19-10(12,13)14)5(3-11)6(15)4-16-7/h4H,2-3H2,1H3
InChIKeyRSQTXPIPQRTTJC-UHFFFAOYSA-N
XLogP3.04
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.04
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'}

Analyze methyl 2-[4-(chloromethyl)-5-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679506
methyl 2-[2-(chloromethyl)-5-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134668336
methyl 2-[3-iodo-5-methyl-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679712
methyl 2-(chloromethyl)-5-iodo-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134660298
methyl 2-[6-(aminomethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134679834
methyl 2-[4-amino-5-(aminomethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 133086377
methyl 2-[5-(chloromethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 134673172
methyl 2-[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 134682906
methyl 2-[5-hydroxy-2-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659697
methyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134667015
methyl 2-[4-iodo-6-methoxy-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134680669
methyl 2-[2-iodo-5-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134661473

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(chloromethyl)-5-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[4-(chloromethyl)-5-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate (CID 134680024) is methyl 2-[4-(chloromethyl)-5-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[4-(chloromethyl)-5-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[4-(chloromethyl)-5-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate is COC(=O)Cc1ncc(I)c(CCl)c1OC(F)(F)F.
What is the InChIKey of methyl 2-[4-(chloromethyl)-5-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate?
The InChIKey is RSQTXPIPQRTTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3INO3/c1-18-8(17)2-7-9(19-10(12,13)14)5(3-11)6(15)4-16-7/h4H,2-3H2,1H3.
What are the key properties of methyl 2-[4-(chloromethyl)-5-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate?
methyl 2-[4-(chloromethyl)-5-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate has a molecular weight of 409.53 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(chloromethyl)-5-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate is sourced from PubChem (CID 134680024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).