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

C11H12F2INO3 — CID 133102071

IUPACethyl 2-[5-(difluoromethyl)-4-iodo-2-methoxy-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(OC)ncc(C(F)F)c1I
InChIInChI=1S/C11H12F2INO3/c1-3-18-8(16)4-6-9(14)7(10(12)13)5-15-11(6)17-2/h5,10H,3-4H2,1-2H3
InChIKeyWKZUTMSFXQFQNX-UHFFFAOYSA-N
MW371.12 g/mol
LogP2.74
Rot. Bonds5

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

ethyl 2-[5-(difluoromethyl)-4-iodo-2-methoxy-3-pyridinyl]acetate (PubChem CID 133102071) has the molecular formula C11H12F2INO3 and a molecular weight of 371.12 g/mol. Its IUPAC name is ethyl 2-[5-(difluoromethyl)-4-iodo-2-methoxy-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(difluoromethyl)-4-iodo-2-methoxy-3-pyridinyl]acetate
PubChem CID133102071
Molecular FormulaC11H12F2INO3
Molecular Weight371.12 g/mol
Exact Mass370.98
IUPAC Nameethyl 2-[5-(difluoromethyl)-4-iodo-2-methoxy-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(OC)ncc(C(F)F)c1I
InChIInChI=1S/C11H12F2INO3/c1-3-18-8(16)4-6-9(14)7(10(12)13)5-15-11(6)17-2/h5,10H,3-4H2,1-2H3
InChIKeyWKZUTMSFXQFQNX-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

methyl 2-[5-(difluoromethyl)-4-iodo-2-methoxy-3-pyridinyl]acetate
CID 133102118
ethyl 2-[4-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661506
ethyl 2-[3-(chloromethyl)-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 133101094
ethyl 2-[5-(difluoromethyl)-3-iodo-4-methoxy-2-pyridinyl]acetate
CID 133102073
ethyl 2-[5-chloro-3-(difluoromethyl)-2-methoxy-4-pyridinyl]acetate
CID 134685478
ethyl 2-[5-(difluoromethyl)-2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 133100066
ethyl 2-[5-(difluoromethyl)-2-fluoro-3-methoxy-4-pyridinyl]acetate
CID 133105547
ethyl 2-[3-(aminomethyl)-2-(difluoromethyl)-5-iodo-4-pyridinyl]acetate
CID 133101275
ethyl 2-[4-(difluoromethyl)-5-hydroxy-6-methoxy-3-pyridinyl]acetate
CID 133103446
ethyl 2-[6-(difluoromethyl)-4-iodo-2-methoxy-3-pyridinyl]acetate
CID 133101552
2-[4-(aminomethyl)-5-(difluoromethyl)-2-methoxy-3-pyridinyl]acetic acid
CID 133085256
ethyl 2-[6-amino-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetate
CID 134684743

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(difluoromethyl)-4-iodo-2-methoxy-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-(difluoromethyl)-4-iodo-2-methoxy-3-pyridinyl]acetate (CID 133102071) is ethyl 2-[5-(difluoromethyl)-4-iodo-2-methoxy-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-(difluoromethyl)-4-iodo-2-methoxy-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-(difluoromethyl)-4-iodo-2-methoxy-3-pyridinyl]acetate is CCOC(=O)Cc1c(OC)ncc(C(F)F)c1I.
What is the InChIKey of ethyl 2-[5-(difluoromethyl)-4-iodo-2-methoxy-3-pyridinyl]acetate?
The InChIKey is WKZUTMSFXQFQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2INO3/c1-3-18-8(16)4-6-9(14)7(10(12)13)5-15-11(6)17-2/h5,10H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[5-(difluoromethyl)-4-iodo-2-methoxy-3-pyridinyl]acetate?
ethyl 2-[5-(difluoromethyl)-4-iodo-2-methoxy-3-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)-4-iodo-2-methoxy-3-pyridinyl]acetate is sourced from PubChem (CID 133102071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).