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

C12H13F5N2O3 — CID 134678954

IUPACethyl 2-[6-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(CN)c(OC(F)(F)F)c1C(F)F
InChIInChI=1S/C12H13F5N2O3/c1-2-21-8(20)3-6-5-19-7(4-18)10(9(6)11(13)14)22-12(15,16)17/h5,11H,2-4,18H2,1H3
InChIKeyMPURXTZDLSWWHT-UHFFFAOYSA-N
MW328.24 g/mol
LogP2.48
Rot. Bonds6

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

ethyl 2-[6-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134678954) has the molecular formula C12H13F5N2O3 and a molecular weight of 328.24 g/mol. Its IUPAC name is ethyl 2-[6-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134678954
Molecular FormulaC12H13F5N2O3
Molecular Weight328.24 g/mol
Exact Mass328.08
IUPAC Nameethyl 2-[6-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(CN)c(OC(F)(F)F)c1C(F)F
InChIInChI=1S/C12H13F5N2O3/c1-2-21-8(20)3-6-5-19-7(4-18)10(9(6)11(13)14)22-12(15,16)17/h5,11H,2-4,18H2,1H3
InChIKeyMPURXTZDLSWWHT-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)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate with MolForge

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Related Compounds

ethyl 2-[6-(aminomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134660470
ethyl 2-[6-(aminomethyl)-5-hydroxy-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134680236
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668311
ethyl 2-[4-(difluoromethyl)-5-methoxy-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134668665
ethyl 2-[3-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659427
ethyl 2-[2-(aminomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 134678202
ethyl 2-[5-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134679121
methyl 2-[6-(aminomethyl)-4-(difluoromethyl)-5-methoxy-3-pyridinyl]acetate
CID 133085269
[4-(difluoromethyl)-5-methoxy-3-(trifluoromethoxy)-2-pyridinyl]methanamine
CID 118825721
ethyl 2-[5-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134662248
ethyl 2-[3-(aminomethyl)-5-iodo-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134666934
ethyl 2-[4-iodo-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659980

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134678954) is ethyl 2-[6-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate is CCOC(=O)Cc1cnc(CN)c(OC(F)(F)F)c1C(F)F.
What is the InChIKey of ethyl 2-[6-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is MPURXTZDLSWWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5N2O3/c1-2-21-8(20)3-6-5-19-7(4-18)10(9(6)11(13)14)22-12(15,16)17/h5,11H,2-4,18H2,1H3.
What are the key properties of ethyl 2-[6-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate?
ethyl 2-[6-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-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)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134678954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).