ethyl 3-(aminomethyl)-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate

C11H11F5N2O2 — CID 133084611

IUPACethyl 3-(aminomethyl)-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)cnc(C(F)F)c1CN
InChIInChI=1S/C11H11F5N2O2/c1-2-20-10(19)7-5(3-17)8(9(12)13)18-4-6(7)11(14,15)16/h4,9H,2-3,17H2,1H3
InChIKeyIXUQWNQNBULMCY-UHFFFAOYSA-N
MW298.21 g/mol
LogP2.67
Rot. Bonds4

About ethyl 3-(aminomethyl)-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate

ethyl 3-(aminomethyl)-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate (PubChem CID 133084611) has the molecular formula C11H11F5N2O2 and a molecular weight of 298.21 g/mol. Its IUPAC name is ethyl 3-(aminomethyl)-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(aminomethyl)-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate
PubChem CID133084611
Molecular FormulaC11H11F5N2O2
Molecular Weight298.21 g/mol
Exact Mass298.07
IUPAC Nameethyl 3-(aminomethyl)-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)cnc(C(F)F)c1CN
InChIInChI=1S/C11H11F5N2O2/c1-2-20-10(19)7-5(3-17)8(9(12)13)18-4-6(7)11(14,15)16/h4,9H,2-3,17H2,1H3
InChIKeyIXUQWNQNBULMCY-UHFFFAOYSA-N
XLogP2.67
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-amino-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate
CID 134673697
ethyl 4-chloro-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134675027
ethyl 4-(aminomethyl)-2-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 133104245
ethyl 2-[4-amino-2-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 134670665
ethyl 5-(aminomethyl)-2-(difluoromethyl)-3-methylpyridine-4-carboxylate
CID 133084245
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668311
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
CID 133102379
ethyl 2-[5-(aminomethyl)-4-chloro-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134684866
[2-(difluoromethyl)-4-iodo-5-(trifluoromethyl)-3-pyridinyl]methanamine
CID 130086810
ethyl 3-(bromomethyl)-2-(difluoromethyl)-5-hydroxypyridine-4-carboxylate
CID 133102339
methyl 2-(difluoromethyl)-3-methoxy-5-(trifluoromethyl)pyridine-4-carboxylate
CID 133098888
ethyl 2-[4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 134676140

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(aminomethyl)-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate?
The IUPAC name of ethyl 3-(aminomethyl)-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate (CID 133084611) is ethyl 3-(aminomethyl)-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-(aminomethyl)-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-(aminomethyl)-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate is CCOC(=O)c1c(C(F)(F)F)cnc(C(F)F)c1CN.
What is the InChIKey of ethyl 3-(aminomethyl)-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate?
The InChIKey is IXUQWNQNBULMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F5N2O2/c1-2-20-10(19)7-5(3-17)8(9(12)13)18-4-6(7)11(14,15)16/h4,9H,2-3,17H2,1H3.
What are the key properties of ethyl 3-(aminomethyl)-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate?
ethyl 3-(aminomethyl)-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate has a molecular weight of 298.21 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(aminomethyl)-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 133084611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).