ethyl 6-(4,4,4-trifluorobutylamino)pyridine-3-carboxylate

C12H15F3N2O2 — CID 79040244

IUPACethyl 6-(4,4,4-trifluorobutylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(NCCCC(F)(F)F)nc1
InChIInChI=1S/C12H15F3N2O2/c1-2-19-11(18)9-4-5-10(17-8-9)16-7-3-6-12(13,14)15/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyQXTFJQBRTWFJRK-UHFFFAOYSA-N
MW276.26 g/mol
LogP3.01
Rot. Bonds6

About ethyl 6-(4,4,4-trifluorobutylamino)pyridine-3-carboxylate

ethyl 6-(4,4,4-trifluorobutylamino)pyridine-3-carboxylate (PubChem CID 79040244) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is ethyl 6-(4,4,4-trifluorobutylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4,4,4-trifluorobutylamino)pyridine-3-carboxylate
PubChem CID79040244
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Nameethyl 6-(4,4,4-trifluorobutylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(NCCCC(F)(F)F)nc1
InChIInChI=1S/C12H15F3N2O2/c1-2-19-11(18)9-4-5-10(17-8-9)16-7-3-6-12(13,14)15/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyQXTFJQBRTWFJRK-UHFFFAOYSA-N
XLogP3.01
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(2,2-dimethylpropylamino)pyridine-3-carboxylate
CID 61166664
ethyl 6-[(3-amino-3-oxopropyl)amino]pyridine-3-carboxylate
CID 43532828
N,N-dimethyl-6-(5,5,5-trifluoropentylamino)pyridine-3-carboxamide
CID 115486588
ethyl 6-[[3-(diethylamino)-3-oxopropyl]amino]pyridine-3-carboxylate
CID 60926074
ethyl 6-[2-(4-fluorophenyl)ethylamino]pyridine-3-carboxylate
CID 30059064
ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate
CID 83178372
ethyl 6-[[3-oxo-3-(propan-2-ylamino)propyl]amino]pyridine-3-carboxylate
CID 115579646
ethyl 6-[[2-(methylamino)-2-oxoethyl]amino]pyridine-3-carboxylate
CID 43243884
ethyl 6-(2-methylbutylamino)pyridine-3-carboxylate
CID 55108410
5-tert-butyl-N-(4,4,4-trifluorobutyl)pyridin-2-amine
CID 114011601
ethyl 6-[(3-hydroxy-2-methylpropyl)amino]pyridine-3-carboxylate
CID 61362810
ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate
CID 115521859

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4,4,4-trifluorobutylamino)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(4,4,4-trifluorobutylamino)pyridine-3-carboxylate (CID 79040244) is ethyl 6-(4,4,4-trifluorobutylamino)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(4,4,4-trifluorobutylamino)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(4,4,4-trifluorobutylamino)pyridine-3-carboxylate is CCOC(=O)c1ccc(NCCCC(F)(F)F)nc1.
What is the InChIKey of ethyl 6-(4,4,4-trifluorobutylamino)pyridine-3-carboxylate?
The InChIKey is QXTFJQBRTWFJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-2-19-11(18)9-4-5-10(17-8-9)16-7-3-6-12(13,14)15/h4-5,8H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of ethyl 6-(4,4,4-trifluorobutylamino)pyridine-3-carboxylate?
ethyl 6-(4,4,4-trifluorobutylamino)pyridine-3-carboxylate has a molecular weight of 276.26 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4,4,4-trifluorobutylamino)pyridine-3-carboxylate is sourced from PubChem (CID 79040244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).