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

C11H11F5N2O3 — CID 134668307

IUPACethyl 4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(CN)c(OC(F)(F)F)c(C(F)F)n1
InChIInChI=1S/C11H11F5N2O3/c1-2-20-10(19)6-3-5(4-17)8(21-11(14,15)16)7(18-6)9(12)13/h3,9H,2,4,17H2,1H3
InChIKeyXWXLMTCEFZCMCO-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.55
Rot. Bonds5

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

ethyl 4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylate (PubChem CID 134668307) has the molecular formula C11H11F5N2O3 and a molecular weight of 314.21 g/mol. Its IUPAC name is ethyl 4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylate
PubChem CID134668307
Molecular FormulaC11H11F5N2O3
Molecular Weight314.21 g/mol
Exact Mass314.07
IUPAC Nameethyl 4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(CN)c(OC(F)(F)F)c(C(F)F)n1
InChIInChI=1S/C11H11F5N2O3/c1-2-20-10(19)6-3-5(4-17)8(21-11(14,15)16)7(18-6)9(12)13/h3,9H,2,4,17H2,1H3
InChIKeyXWXLMTCEFZCMCO-UHFFFAOYSA-N
XLogP2.55
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(aminomethyl)-6-(difluoromethyl)-5-methoxypyridine-2-carboxylate
CID 133085207
ethyl 4-(aminomethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134660433
methyl 4-(aminomethyl)-6-(difluoromethyl)-5-methoxypyridine-2-carboxylate
CID 133085156
ethyl 6-(aminomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134683031
ethyl 4-amino-6-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134677221
ethyl 4-methoxy-6-methyl-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134663138
4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carbaldehyde
CID 118818531
ethyl 6-(difluoromethyl)-4-fluoro-5-methylpyridine-2-carboxylate
CID 133105058
ethyl 6-(difluoromethyl)-4,5-difluoropyridine-2-carboxylate
CID 134677164
ethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate
CID 134685610
ethyl 4-chloro-6-(difluoromethyl)-5-methylpyridine-2-carboxylate
CID 134663788
[2-(difluoromethyl)-3-methoxy-6-(trifluoromethoxy)-4-pyridinyl]methanamine
CID 134678172

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylate?
The IUPAC name of ethyl 4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylate (CID 134668307) is ethyl 4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylate is CCOC(=O)c1cc(CN)c(OC(F)(F)F)c(C(F)F)n1.
What is the InChIKey of ethyl 4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylate?
The InChIKey is XWXLMTCEFZCMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F5N2O3/c1-2-20-10(19)6-3-5(4-17)8(21-11(14,15)16)7(18-6)9(12)13/h3,9H,2,4,17H2,1H3.
What are the key properties of ethyl 4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylate?
ethyl 4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylate has a molecular weight of 314.21 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 134668307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).