methyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-3-pyridinyl]acetate

C10H9ClF2INO2 — CID 133099542

IUPACmethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cnc(C(F)F)c(CCl)c1I
InChIInChI=1S/C10H9ClF2INO2/c1-17-7(16)2-5-4-15-9(10(12)13)6(3-11)8(5)14/h4,10H,2-3H2,1H3
InChIKeyGKFRNIKSAMUWQR-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.08
Rot. Bonds4

About methyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-3-pyridinyl]acetate

methyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-3-pyridinyl]acetate (PubChem CID 133099542) has the molecular formula C10H9ClF2INO2 and a molecular weight of 375.54 g/mol. Its IUPAC name is methyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-3-pyridinyl]acetate
PubChem CID133099542
Molecular FormulaC10H9ClF2INO2
Molecular Weight375.54 g/mol
Exact Mass374.93
IUPAC Namemethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cnc(C(F)F)c(CCl)c1I
InChIInChI=1S/C10H9ClF2INO2/c1-17-7(16)2-5-4-15-9(10(12)13)6(3-11)8(5)14/h4,10H,2-3H2,1H3
InChIKeyGKFRNIKSAMUWQR-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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(chloromethyl)-6-(difluoromethyl)-5-iodopyridine-3-carboxylate
CID 130087629
methyl 2-[2-(difluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664978
ethyl 2-[5-(chloromethyl)-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetate
CID 133100430
methyl 2-[6-amino-5-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetate
CID 134677170
methyl 2-[4-bromo-5-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134674686
methyl 2-[4,5-dibromo-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134673471
ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
CID 133101951
methyl 2-[5-(difluoromethyl)-2,3-diiodo-4-pyridinyl]acetate
CID 134668582
methyl 2-[2-chloro-5-(difluoromethyl)-3-iodo-4-pyridinyl]acetate
CID 134685488
methyl 2-[5-bromo-4-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134685348
methyl 2-[6-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
CID 133101974
methyl 2-[6-(chloromethyl)-5-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate
CID 133104098

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-3-pyridinyl]acetate (CID 133099542) is methyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-3-pyridinyl]acetate is COC(=O)Cc1cnc(C(F)F)c(CCl)c1I.
What is the InChIKey of methyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-3-pyridinyl]acetate?
The InChIKey is GKFRNIKSAMUWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2INO2/c1-17-7(16)2-5-4-15-9(10(12)13)6(3-11)8(5)14/h4,10H,2-3H2,1H3.
What are the key properties of methyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-3-pyridinyl]acetate?
methyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-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-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-3-pyridinyl]acetate is sourced from PubChem (CID 133099542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).