ethyl 2-[5-(difluoromethyl)-3-iodo-4-methoxy-2-pyridinyl]acetate

C11H12F2INO3 — CID 133102073

IUPACethyl 2-[5-(difluoromethyl)-3-iodo-4-methoxy-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ncc(C(F)F)c(OC)c1I
InChIInChI=1S/C11H12F2INO3/c1-3-18-8(16)4-7-9(14)10(17-2)6(5-15-7)11(12)13/h5,11H,3-4H2,1-2H3
InChIKeyIIHCRQUENFQZFQ-UHFFFAOYSA-N
MW371.12 g/mol
LogP2.74
Rot. Bonds5

About ethyl 2-[5-(difluoromethyl)-3-iodo-4-methoxy-2-pyridinyl]acetate

ethyl 2-[5-(difluoromethyl)-3-iodo-4-methoxy-2-pyridinyl]acetate (PubChem CID 133102073) has the molecular formula C11H12F2INO3 and a molecular weight of 371.12 g/mol. Its IUPAC name is ethyl 2-[5-(difluoromethyl)-3-iodo-4-methoxy-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(difluoromethyl)-3-iodo-4-methoxy-2-pyridinyl]acetate
PubChem CID133102073
Molecular FormulaC11H12F2INO3
Molecular Weight371.12 g/mol
Exact Mass370.98
IUPAC Nameethyl 2-[5-(difluoromethyl)-3-iodo-4-methoxy-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ncc(C(F)F)c(OC)c1I
InChIInChI=1S/C11H12F2INO3/c1-3-18-8(16)4-7-9(14)10(17-2)6(5-15-7)11(12)13/h5,11H,3-4H2,1-2H3
InChIKeyIIHCRQUENFQZFQ-UHFFFAOYSA-N
XLogP2.74
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.12
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(difluoromethyl)-3-iodo-5-methyl-2-pyridinyl]acetate
CID 133101258
ethyl 2-[3-(chloromethyl)-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 133101094
ethyl 2-[3-cyano-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 134674392
ethyl 2-[3-amino-5-(difluoromethyl)-4-fluoro-2-pyridinyl]acetate
CID 134671268
ethyl 2-[6-amino-4-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate
CID 134683798
ethyl 2-[5-(difluoromethyl)-4-iodo-2-methoxy-3-pyridinyl]acetate
CID 133102071
ethyl 2-[3-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659427
ethyl 2-[5-(difluoromethyl)-2-fluoro-3-methoxy-4-pyridinyl]acetate
CID 133105547
ethyl 2-[5-chloro-3-(difluoromethyl)-2-pyridinyl]acetate
CID 133088380
ethyl 2-[6-chloro-4-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate
CID 134669651
methyl 2-[5-(difluoromethyl)-3-fluoro-4-methoxy-2-pyridinyl]acetate
CID 133105735
ethyl 2-[4-(aminomethyl)-3-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate
CID 133085357

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(difluoromethyl)-3-iodo-4-methoxy-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-(difluoromethyl)-3-iodo-4-methoxy-2-pyridinyl]acetate (CID 133102073) is ethyl 2-[5-(difluoromethyl)-3-iodo-4-methoxy-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-(difluoromethyl)-3-iodo-4-methoxy-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-(difluoromethyl)-3-iodo-4-methoxy-2-pyridinyl]acetate is CCOC(=O)Cc1ncc(C(F)F)c(OC)c1I.
What is the InChIKey of ethyl 2-[5-(difluoromethyl)-3-iodo-4-methoxy-2-pyridinyl]acetate?
The InChIKey is IIHCRQUENFQZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2INO3/c1-3-18-8(16)4-7-9(14)10(17-2)6(5-15-7)11(12)13/h5,11H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[5-(difluoromethyl)-3-iodo-4-methoxy-2-pyridinyl]acetate?
ethyl 2-[5-(difluoromethyl)-3-iodo-4-methoxy-2-pyridinyl]acetate has a molecular weight of 371.12 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(difluoromethyl)-3-iodo-4-methoxy-2-pyridinyl]acetate is sourced from PubChem (CID 133102073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).