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

C12H13F5N2O3 — CID 134682247

IUPACethyl 2-[6-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(CN)c(OC(F)(F)F)cc1C(F)F
InChIInChI=1S/C12H13F5N2O3/c1-2-21-10(20)4-7-6(11(13)14)3-9(8(5-18)19-7)22-12(15,16)17/h3,11H,2,4-5,18H2,1H3
InChIKeyHBKMVSLBBBRGKJ-UHFFFAOYSA-N
MW328.24 g/mol
LogP2.48
Rot. Bonds6

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

ethyl 2-[6-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate (PubChem CID 134682247) has the molecular formula C12H13F5N2O3 and a molecular weight of 328.24 g/mol. Its IUPAC name is ethyl 2-[6-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate
PubChem CID134682247
Molecular FormulaC12H13F5N2O3
Molecular Weight328.24 g/mol
Exact Mass328.08
IUPAC Nameethyl 2-[6-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(CN)c(OC(F)(F)F)cc1C(F)F
InChIInChI=1S/C12H13F5N2O3/c1-2-21-10(20)4-7-6(11(13)14)3-9(8(5-18)19-7)22-12(15,16)17/h3,11H,2,4-5,18H2,1H3
InChIKeyHBKMVSLBBBRGKJ-UHFFFAOYSA-N
XLogP2.48
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[6-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate with MolForge

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Related Compounds

ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134668999
methyl 2-[6-(bromomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682476
ethyl 2-[2-(aminomethyl)-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 133085618
ethyl 2-[6-amino-2-(aminomethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 133086121
ethyl 2-[3-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659427
ethyl 2-[5-amino-2-(aminomethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 133086160
ethyl 2-[6-(aminomethyl)-2-(difluoromethyl)-5-methoxy-3-pyridinyl]acetate
CID 133085326
ethyl 2-[5-(aminomethyl)-6-cyano-3-(difluoromethyl)-2-pyridinyl]acetate
CID 133106905
ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659310
2-[6-(aminomethyl)-3-(difluoromethyl)-5-methoxy-2-pyridinyl]acetic acid
CID 133085224
6-(aminomethyl)-2-(difluoromethyl)-5-(trifluoromethoxy)pyridine-3-carboxamide
CID 118808662
2-[6-(aminomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 118836861

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate (CID 134682247) is ethyl 2-[6-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate is CCOC(=O)Cc1nc(CN)c(OC(F)(F)F)cc1C(F)F.
What is the InChIKey of ethyl 2-[6-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate?
The InChIKey is HBKMVSLBBBRGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5N2O3/c1-2-21-10(20)4-7-6(11(13)14)3-9(8(5-18)19-7)22-12(15,16)17/h3,11H,2,4-5,18H2,1H3.
What are the key properties of ethyl 2-[6-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate?
ethyl 2-[6-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate has a molecular weight of 328.24 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate is sourced from PubChem (CID 134682247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).