ethyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate

C11H13F2IN2O2 — CID 133100614

IUPACethyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(I)c(C(F)F)c1CN
InChIInChI=1S/C11H13F2IN2O2/c1-2-18-8(17)3-6-5-16-11(14)9(10(12)13)7(6)4-15/h5,10H,2-4,15H2,1H3
InChIKeyODMKUKPQVIQKRD-UHFFFAOYSA-N
MW370.14 g/mol
LogP2.19
Rot. Bonds5

About ethyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate

ethyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate (PubChem CID 133100614) has the molecular formula C11H13F2IN2O2 and a molecular weight of 370.14 g/mol. Its IUPAC name is ethyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
PubChem CID133100614
Molecular FormulaC11H13F2IN2O2
Molecular Weight370.14 g/mol
Exact Mass370.00
IUPAC Nameethyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(I)c(C(F)F)c1CN
InChIInChI=1S/C11H13F2IN2O2/c1-2-18-8(17)3-6-5-16-11(14)9(10(12)13)7(6)4-15/h5,10H,2-4,15H2,1H3
InChIKeyODMKUKPQVIQKRD-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 133100041
ethyl 2-[5-chloro-3-(difluoromethyl)-2-iodo-4-pyridinyl]acetate
CID 134673858
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
CID 133102379
ethyl 4-(aminomethyl)-5-(difluoromethyl)-6-iodopyridine-3-carboxylate
CID 133100691
ethyl 2-[5-(aminomethyl)-4-chloro-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134684866
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668311
ethyl 2-[5-bromo-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetate
CID 134673724
ethyl 2-[3-(aminomethyl)-2-(difluoromethyl)-5-iodo-4-pyridinyl]acetate
CID 133101275
ethyl 2-[5-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134679121
ethyl 5-(aminomethyl)-4-(difluoromethyl)-6-iodopyridine-3-carboxylate
CID 133100682
ethyl 5-(aminomethyl)-4-(difluoromethyl)-2-iodopyridine-3-carboxylate
CID 133100784
ethyl 2-[4-(bromomethyl)-5-(difluoromethyl)-6-fluoro-3-pyridinyl]acetate
CID 133104106

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate (CID 133100614) is ethyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate is CCOC(=O)Cc1cnc(I)c(C(F)F)c1CN.
What is the InChIKey of ethyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate?
The InChIKey is ODMKUKPQVIQKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2IN2O2/c1-2-18-8(17)3-6-5-16-11(14)9(10(12)13)7(6)4-15/h5,10H,2-4,15H2,1H3.
What are the key properties of ethyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate?
ethyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-iodo-3-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)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate is sourced from PubChem (CID 133100614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).