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

C11H13F3N2O2 — CID 133104669

IUPACethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-fluoro-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(F)nc(CN)c1C(F)F
InChIInChI=1S/C11H13F3N2O2/c1-2-18-9(17)4-6-3-8(12)16-7(5-15)10(6)11(13)14/h3,11H,2,4-5,15H2,1H3
InChIKeyJTBWFQOTACCHQP-UHFFFAOYSA-N
MW262.23 g/mol
LogP1.72
Rot. Bonds5

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

ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-fluoro-4-pyridinyl]acetate (PubChem CID 133104669) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-fluoro-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-fluoro-4-pyridinyl]acetate
PubChem CID133104669
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Nameethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-fluoro-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(F)nc(CN)c1C(F)F
InChIInChI=1S/C11H13F3N2O2/c1-2-18-9(17)4-6-3-8(12)16-7(5-15)10(6)11(13)14/h3,11H,2,4-5,15H2,1H3
InChIKeyJTBWFQOTACCHQP-UHFFFAOYSA-N
XLogP1.72
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate
CID 133090974
ethyl 2-[6-chloro-2-(chloromethyl)-3-(difluoromethyl)-4-pyridinyl]acetate
CID 134686447
ethyl 2-[2-(aminomethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
CID 133102537
ethyl 2-[3-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate
CID 133104435
ethyl 2-[3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetate
CID 133103838
ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 133104334
ethyl 2-[6-chloro-3-(difluoromethyl)-2-methyl-4-pyridinyl]acetate
CID 134685552
ethyl 2-[4-(difluoromethyl)-2,6-difluoro-3-pyridinyl]acetate
CID 134669228
ethyl 2-[6-(aminomethyl)-4-bromo-3-(difluoromethyl)-2-pyridinyl]acetate
CID 134675354
ethyl 2-[6-(aminomethyl)-2-(difluoromethyl)-5-methoxy-3-pyridinyl]acetate
CID 133085326
ethyl 2-[3-(difluoromethyl)-6-methyl-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 171029313
ethyl 2-[2-chloro-4-(difluoromethyl)-6-fluoro-3-pyridinyl]acetate
CID 134661969

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-fluoro-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-fluoro-4-pyridinyl]acetate (CID 133104669) is ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-fluoro-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-fluoro-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-fluoro-4-pyridinyl]acetate is CCOC(=O)Cc1cc(F)nc(CN)c1C(F)F.
What is the InChIKey of ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-fluoro-4-pyridinyl]acetate?
The InChIKey is JTBWFQOTACCHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-2-18-9(17)4-6-3-8(12)16-7(5-15)10(6)11(13)14/h3,11H,2,4-5,15H2,1H3.
What are the key properties of ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-fluoro-4-pyridinyl]acetate?
ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-fluoro-4-pyridinyl]acetate has a molecular weight of 262.23 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-fluoro-4-pyridinyl]acetate is sourced from PubChem (CID 133104669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).