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

C10H9ClF2INO2 — CID 133100336

IUPACmethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(C(F)F)c(I)nc1CCl
InChIInChI=1S/C10H9ClF2INO2/c1-17-8(16)3-5-2-6(9(12)13)10(14)15-7(5)4-11/h2,9H,3-4H2,1H3
InChIKeyGXRRXBVODJUMBW-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.08
Rot. Bonds4

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

methyl 2-[2-(chloromethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate (PubChem CID 133100336) has the molecular formula C10H9ClF2INO2 and a molecular weight of 375.54 g/mol. Its IUPAC name is methyl 2-[2-(chloromethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
PubChem CID133100336
Molecular FormulaC10H9ClF2INO2
Molecular Weight375.54 g/mol
Exact Mass374.93
IUPAC Namemethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(C(F)F)c(I)nc1CCl
InChIInChI=1S/C10H9ClF2INO2/c1-17-8(16)3-5-2-6(9(12)13)10(14)15-7(5)4-11/h2,9H,3-4H2,1H3
InChIKeyGXRRXBVODJUMBW-UHFFFAOYSA-N
XLogP3.08
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134679997
methyl 2-[5-(difluoromethyl)-2-iodo-6-methyl-3-pyridinyl]acetate
CID 133101939
methyl 2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 134675477
methyl 2-[5-(difluoromethyl)-2-iodo-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133100717
methyl 2-[2-chloro-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 171029638
methyl 2-[2-(chloromethyl)-5-(difluoromethyl)-4-pyridinyl]acetate
CID 130098456
methyl 2-[3-chloro-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate
CID 134685443
methyl 2-[3-(chloromethyl)-4-(difluoromethyl)-6-methoxy-2-pyridinyl]acetate
CID 133099017
methyl 2-[5-cyano-3-(difluoromethyl)-6-iodo-2-pyridinyl]acetate
CID 134674373
methyl 2-[6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetate
CID 133103785
methyl 2-[6-bromo-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetate
CID 134686094
methyl 2-[2-cyano-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 134675744

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(chloromethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[2-(chloromethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate (CID 133100336) is methyl 2-[2-(chloromethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[2-(chloromethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[2-(chloromethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate is COC(=O)Cc1cc(C(F)F)c(I)nc1CCl.
What is the InChIKey of methyl 2-[2-(chloromethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate?
The InChIKey is GXRRXBVODJUMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2INO2/c1-17-8(16)3-5-2-6(9(12)13)10(14)15-7(5)4-11/h2,9H,3-4H2,1H3.
What are the key properties of methyl 2-[2-(chloromethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate?
methyl 2-[2-(chloromethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate has a molecular weight of 375.54 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(chloromethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate is sourced from PubChem (CID 133100336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).