ethyl 4-amino-5-(aminomethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate

C10H12F3N3O3 — CID 133086018

IUPACethyl 4-amino-5-(aminomethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(N)c(CN)c(OC(F)(F)F)n1
InChIInChI=1S/C10H12F3N3O3/c1-2-18-9(17)7-3-6(15)5(4-14)8(16-7)19-10(11,12)13/h3H,2,4,14H2,1H3,(H2,15,16)
InChIKeyLCIOTZAVTBROAV-UHFFFAOYSA-N
MW279.22 g/mol
LogP1.20
Rot. Bonds4

About ethyl 4-amino-5-(aminomethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate

ethyl 4-amino-5-(aminomethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate (PubChem CID 133086018) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is ethyl 4-amino-5-(aminomethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-(aminomethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate
PubChem CID133086018
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Nameethyl 4-amino-5-(aminomethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(N)c(CN)c(OC(F)(F)F)n1
InChIInChI=1S/C10H12F3N3O3/c1-2-18-9(17)7-3-6(15)5(4-14)8(16-7)19-10(11,12)13/h3H,2,4,14H2,1H3,(H2,15,16)
InChIKeyLCIOTZAVTBROAV-UHFFFAOYSA-N
XLogP1.20
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(aminomethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134660433
ethyl 5-amino-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 171028937
methyl 5-(aminomethyl)-4-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668714
ethyl 4-methyl-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134669478
ethyl 4-amino-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 171028949
ethyl 4-amino-3-(fluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 133087422
ethyl 4-iodo-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134666796
ethyl 4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668307
methyl 4-(aminomethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668130
ethyl 5-(aminomethyl)-4-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134667648
ethyl 2-[5-amino-2-(aminomethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 133086160
ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134664307

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-(aminomethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate?
The IUPAC name of ethyl 4-amino-5-(aminomethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate (CID 133086018) is ethyl 4-amino-5-(aminomethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-(aminomethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-amino-5-(aminomethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate is CCOC(=O)c1cc(N)c(CN)c(OC(F)(F)F)n1.
What is the InChIKey of ethyl 4-amino-5-(aminomethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate?
The InChIKey is LCIOTZAVTBROAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-2-18-9(17)7-3-6(15)5(4-14)8(16-7)19-10(11,12)13/h3H,2,4,14H2,1H3,(H2,15,16).
What are the key properties of ethyl 4-amino-5-(aminomethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate?
ethyl 4-amino-5-(aminomethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate has a molecular weight of 279.22 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-(aminomethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 133086018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).