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

C11H10F6N2O3 — CID 134682897

IUPACethyl 3-(aminomethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1c(OC(F)(F)F)cnc(C(F)(F)F)c1CN
InChIInChI=1S/C11H10F6N2O3/c1-2-21-9(20)7-5(3-18)8(10(12,13)14)19-4-6(7)22-11(15,16)17/h4H,2-3,18H2,1H3
InChIKeyXTSJPPRYTSUELZ-UHFFFAOYSA-N
MW332.20 g/mol
LogP2.63
Rot. Bonds4

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

ethyl 3-(aminomethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate (PubChem CID 134682897) has the molecular formula C11H10F6N2O3 and a molecular weight of 332.20 g/mol. Its IUPAC name is ethyl 3-(aminomethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(aminomethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate
PubChem CID134682897
Molecular FormulaC11H10F6N2O3
Molecular Weight332.20 g/mol
Exact Mass332.06
IUPAC Nameethyl 3-(aminomethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1c(OC(F)(F)F)cnc(C(F)(F)F)c1CN
InChIInChI=1S/C11H10F6N2O3/c1-2-21-9(20)7-5(3-18)8(10(12,13)14)19-4-6(7)22-11(15,16)17/h4H,2-3,18H2,1H3
InChIKeyXTSJPPRYTSUELZ-UHFFFAOYSA-N
XLogP2.63
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(fluoromethyl)-3-iodo-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 134676743
ethyl 2-iodo-3-methoxy-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 134659057
ethyl 2-(difluoromethyl)-3-hydroxy-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 134677712
ethyl 4-amino-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 171028949
ethyl 2-[3-(aminomethyl)-4-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 133085628
[5-methoxy-4-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]methanamine
CID 134662772
ethyl 3-(difluoromethyl)-5-methoxy-2-(trifluoromethyl)pyridine-4-carboxylate
CID 133098582
ethyl 2-[4-(aminomethyl)-3-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 133085646
ethyl 4-amino-3-(fluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 133087391
ethyl 2-methyl-4-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134662332
ethyl 2-methoxy-3-nitro-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 134670204
2-(aminomethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid
CID 134672699

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(aminomethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate?
The IUPAC name of ethyl 3-(aminomethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate (CID 134682897) is ethyl 3-(aminomethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-(aminomethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-(aminomethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate is CCOC(=O)c1c(OC(F)(F)F)cnc(C(F)(F)F)c1CN.
What is the InChIKey of ethyl 3-(aminomethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate?
The InChIKey is XTSJPPRYTSUELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6N2O3/c1-2-21-9(20)7-5(3-18)8(10(12,13)14)19-4-6(7)22-11(15,16)17/h4H,2-3,18H2,1H3.
What are the key properties of ethyl 3-(aminomethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate?
ethyl 3-(aminomethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate has a molecular weight of 332.20 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(aminomethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 134682897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).