ethyl 6-(aminomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate

C11H11F5N2O3 — CID 134683031

IUPACethyl 6-(aminomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC(F)(F)F)cc(CN)nc1C(F)F
InChIInChI=1S/C11H11F5N2O3/c1-2-20-10(19)7-6(21-11(14,15)16)3-5(4-17)18-8(7)9(12)13/h3,9H,2,4,17H2,1H3
InChIKeyMQUBAOJBWYPJIQ-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.55
Rot. Bonds5

About ethyl 6-(aminomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate

ethyl 6-(aminomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134683031) has the molecular formula C11H11F5N2O3 and a molecular weight of 314.21 g/mol. Its IUPAC name is ethyl 6-(aminomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(aminomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134683031
Molecular FormulaC11H11F5N2O3
Molecular Weight314.21 g/mol
Exact Mass314.07
IUPAC Nameethyl 6-(aminomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC(F)(F)F)cc(CN)nc1C(F)F
InChIInChI=1S/C11H11F5N2O3/c1-2-20-10(19)7-6(21-11(14,15)16)3-5(4-17)18-8(7)9(12)13/h3,9H,2,4,17H2,1H3
InChIKeyMQUBAOJBWYPJIQ-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 2-(difluoromethyl)-4-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134668484
ethyl 6-(aminomethyl)-4-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663608
ethyl 2-(aminomethyl)-6-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134664905
6-(aminomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridin-3-amine
CID 133086353
ethyl 2-(difluoromethyl)-3-hydroxy-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 134677712
ethyl 4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668307
ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134668999
ethyl 6-(bromomethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134675576
ethyl 6-(difluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134664536
ethyl 6-chloro-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 134662492
ethyl 2-(difluoromethyl)-4-fluoro-6-iodopyridine-3-carboxylate
CID 133105663
ethyl 2-(difluoromethyl)-6-fluoro-4-methylpyridine-3-carboxylate
CID 133104874

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(aminomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(aminomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate (CID 134683031) is ethyl 6-(aminomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(aminomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(aminomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate is CCOC(=O)c1c(OC(F)(F)F)cc(CN)nc1C(F)F.
What is the InChIKey of ethyl 6-(aminomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is MQUBAOJBWYPJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F5N2O3/c1-2-20-10(19)7-6(21-11(14,15)16)3-5(4-17)18-8(7)9(12)13/h3,9H,2,4,17H2,1H3.
What are the key properties of ethyl 6-(aminomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate?
ethyl 6-(aminomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-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 6-(aminomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134683031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).