ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetate

C11H13F2IN2O2 — CID 133100722

IUPACethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(CN)c(I)c(C(F)F)n1
InChIInChI=1S/C11H13F2IN2O2/c1-2-18-8(17)4-7-3-6(5-15)9(14)10(16-7)11(12)13/h3,11H,2,4-5,15H2,1H3
InChIKeyPGWLRNSBWDEZGU-UHFFFAOYSA-N
MW370.14 g/mol
LogP2.19
Rot. Bonds5

About ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetate

ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetate (PubChem CID 133100722) has the molecular formula C11H13F2IN2O2 and a molecular weight of 370.14 g/mol. Its IUPAC name is ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetate
PubChem CID133100722
Molecular FormulaC11H13F2IN2O2
Molecular Weight370.14 g/mol
Exact Mass370.00
IUPAC Nameethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(CN)c(I)c(C(F)F)n1
InChIInChI=1S/C11H13F2IN2O2/c1-2-18-8(17)4-7-3-6(5-15)9(14)10(16-7)11(12)13/h3,11H,2,4-5,15H2,1H3
InChIKeyPGWLRNSBWDEZGU-UHFFFAOYSA-N
XLogP2.19
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.14
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(difluoromethyl)-3,6-diiodo-4-pyridinyl]acetate
CID 134661762
ethyl 2-[2-(difluoromethyl)-3-iodo-6-methyl-4-pyridinyl]acetate
CID 133101161
ethyl 2-[5-chloro-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 134685508
ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 133104625
ethyl 2-[4-bromo-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 134673677
ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 133100969
ethyl 2-[5-cyano-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 134686470
ethyl 2-[5-bromo-4-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate
CID 134686113
ethyl 2-[6-(difluoromethyl)-4-iodo-5-nitro-2-pyridinyl]acetate
CID 133100905
ethyl 2-[4-(difluoromethyl)-6-iodo-5-methyl-2-pyridinyl]acetate
CID 133101348
ethyl 2-[5-amino-4-(difluoromethyl)-6-iodo-2-pyridinyl]acetate
CID 134684588
ethyl 2-[6-(aminomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134669121

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetate (CID 133100722) is ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetate is CCOC(=O)Cc1cc(CN)c(I)c(C(F)F)n1.
What is the InChIKey of ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetate?
The InChIKey is PGWLRNSBWDEZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2IN2O2/c1-2-18-8(17)4-7-3-6(5-15)9(14)10(16-7)11(12)13/h3,11H,2,4-5,15H2,1H3.
What are the key properties of ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetate?
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetate has a molecular weight of 370.14 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetate is sourced from PubChem (CID 133100722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).