methyl 2-[2-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate

C10H8ClF3INO3 — CID 134679997

IUPACmethyl 2-[2-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(OC(F)(F)F)c(I)nc1CCl
InChIInChI=1S/C10H8ClF3INO3/c1-18-8(17)3-5-2-7(19-10(12,13)14)9(15)16-6(5)4-11/h2H,3-4H2,1H3
InChIKeyKBLVVBICEQMYEC-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.04
Rot. Bonds4

About methyl 2-[2-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate

methyl 2-[2-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134679997) has the molecular formula C10H8ClF3INO3 and a molecular weight of 409.53 g/mol. Its IUPAC name is methyl 2-[2-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134679997
Molecular FormulaC10H8ClF3INO3
Molecular Weight409.53 g/mol
Exact Mass408.92
IUPAC Namemethyl 2-[2-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(OC(F)(F)F)c(I)nc1CCl
InChIInChI=1S/C10H8ClF3INO3/c1-18-8(17)3-5-2-7(19-10(12,13)14)9(15)16-6(5)4-11/h2H,3-4H2,1H3
InChIKeyKBLVVBICEQMYEC-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': '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

methyl 2-[2-(chloromethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133100336
methyl 2-[6-amino-2-(aminomethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 133086081
methyl 2-[3-iodo-6-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134662195
methyl 2-[2-(aminomethyl)-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 133085558
methyl 2-[3-(chloromethyl)-6-methoxy-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682639
methyl 2-[2-(fluoromethyl)-6-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134665564
methyl 2-[2-(bromomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668956
6-(chloromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118826840
2-[6-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134667065
methyl 2-[2-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 134669964
methyl 2-[2-iodo-5-methyl-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664757
methyl 2-[5-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134663085

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[2-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134679997) is methyl 2-[2-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[2-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[2-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate is COC(=O)Cc1cc(OC(F)(F)F)c(I)nc1CCl.
What is the InChIKey of methyl 2-[2-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is KBLVVBICEQMYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3INO3/c1-18-8(17)3-5-2-7(19-10(12,13)14)9(15)16-6(5)4-11/h2H,3-4H2,1H3.
What are the key properties of methyl 2-[2-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate?
methyl 2-[2-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-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-[2-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134679997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).