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

C10H11F2IN2O2 — CID 134684743

IUPACethyl 2-[6-amino-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)F)cc(N)nc1I
InChIInChI=1S/C10H11F2IN2O2/c1-2-17-8(16)4-6-5(9(11)12)3-7(14)15-10(6)13/h3,9H,2,4H2,1H3,(H2,14,15)
InChIKeyBJWSMNDBKXWZJD-UHFFFAOYSA-N
MW356.11 g/mol
LogP2.31
Rot. Bonds4

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

ethyl 2-[6-amino-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetate (PubChem CID 134684743) has the molecular formula C10H11F2IN2O2 and a molecular weight of 356.11 g/mol. Its IUPAC name is ethyl 2-[6-amino-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-amino-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetate
PubChem CID134684743
Molecular FormulaC10H11F2IN2O2
Molecular Weight356.11 g/mol
Exact Mass355.98
IUPAC Nameethyl 2-[6-amino-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)F)cc(N)nc1I
InChIInChI=1S/C10H11F2IN2O2/c1-2-17-8(16)4-6-5(9(11)12)3-7(14)15-10(6)13/h3,9H,2,4H2,1H3,(H2,14,15)
InChIKeyBJWSMNDBKXWZJD-UHFFFAOYSA-N
XLogP2.31
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.11
LogP ≤ 52.31
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-[5-(difluoromethyl)-2-fluoro-6-iodo-3-pyridinyl]acetate
CID 133105380
ethyl 2-[4-(difluoromethyl)-2,6-difluoro-3-pyridinyl]acetate
CID 134669228
ethyl 2-[4-(difluoromethyl)-2-fluoro-6-methyl-3-pyridinyl]acetate
CID 133104810
ethyl 2-[2-chloro-4-(difluoromethyl)-6-fluoro-3-pyridinyl]acetate
CID 134661969
ethyl 2-[6-amino-3-chloro-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134669264
ethyl 2-[5-amino-4-(difluoromethyl)-6-iodo-2-pyridinyl]acetate
CID 134684588
ethyl 2-[2-(chloromethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133101084
ethyl 2-[2-(bromomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133101225
ethyl 2-[2,6-dibromo-4-(difluoromethyl)-3-pyridinyl]acetate
CID 134683692
ethyl 2-[6-amino-4-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate
CID 134683798
ethyl 2-[4-(difluoromethyl)-6-iodo-5-methyl-2-pyridinyl]acetate
CID 133101348
ethyl 2-[2-chloro-4-(difluoromethyl)-6-methyl-3-pyridinyl]acetate
CID 134674976

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-amino-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-amino-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetate (CID 134684743) is ethyl 2-[6-amino-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-amino-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-amino-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetate is CCOC(=O)Cc1c(C(F)F)cc(N)nc1I.
What is the InChIKey of ethyl 2-[6-amino-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetate?
The InChIKey is BJWSMNDBKXWZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2IN2O2/c1-2-17-8(16)4-6-5(9(11)12)3-7(14)15-10(6)13/h3,9H,2,4H2,1H3,(H2,14,15).
What are the key properties of ethyl 2-[6-amino-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetate?
ethyl 2-[6-amino-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetate has a molecular weight of 356.11 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-amino-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetate is sourced from PubChem (CID 134684743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).