butyl N-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]carbamate

C12H15F3N2O3 — CID 164584047

IUPACbutyl N-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(C(O)C(F)(F)F)nc1
InChIInChI=1S/C12H15F3N2O3/c1-2-3-6-20-11(19)17-8-4-5-9(16-7-8)10(18)12(13,14)15/h4-5,7,10,18H,2-3,6H2,1H3,(H,17,19)
InChIKeyQKFJEAVFABPDBQ-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.03
Rot. Bonds5

About butyl N-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]carbamate

butyl N-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]carbamate (PubChem CID 164584047) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is butyl N-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Namebutyl N-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]carbamate
PubChem CID164584047
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Namebutyl N-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(C(O)C(F)(F)F)nc1
InChIInChI=1S/C12H15F3N2O3/c1-2-3-6-20-11(19)17-8-4-5-9(16-7-8)10(18)12(13,14)15/h4-5,7,10,18H,2-3,6H2,1H3,(H,17,19)
InChIKeyQKFJEAVFABPDBQ-UHFFFAOYSA-N
XLogP3.03
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[6-(Hydroxymethyl)-3-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487575
tert-butyl N-[6-(hydroxymethyl)pyridin-3-yl]carbamate
CID 40151875
tert-butyl N-{[2-(hydroxymethyl)pyridin-4-yl]methyl}carbamate
CID 130714309
(1S)-1-(5-Fluoro-2-pyridyl)-2-(methylamino)ethanol
CID 57512941
tert-butyl N-[1-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamate
CID 67144638
tert-butyl N-[2-hydroxy-2-[6-(trifluoromethyl)pyridin-3-yl]ethyl]carbamate
CID 68241610
tert-butyl N-[2-(3,5-difluoro-2-pyridinyl)-2-hydroxyethyl]carbamate
CID 68847106
[2-(3,5-Difluoro-2-pyridinyl)-2-methoxyethyl]carbamic acid
CID 68849230
[2-(5-Fluoro-2-pyridinyl)-2-hydroxyethyl]carbamic acid
CID 68850322
[2-(5-Fluoro-2-pyridinyl)-2-methoxyethyl]carbamic acid
CID 68881147
1-(5-Fluoro-2-pyridinyl)ethyl carbamate
CID 68954480
[1-Hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]carbamic acid
CID 69265873

Frequently Asked Questions

What is the IUPAC name of butyl N-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]carbamate?
The IUPAC name of butyl N-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]carbamate (CID 164584047) is butyl N-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]carbamate.
What is the SMILES notation for butyl N-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]carbamate?
The canonical SMILES for butyl N-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]carbamate is CCCCOC(=O)Nc1ccc(C(O)C(F)(F)F)nc1.
What is the InChIKey of butyl N-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]carbamate?
The InChIKey is QKFJEAVFABPDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-2-3-6-20-11(19)17-8-4-5-9(16-7-8)10(18)12(13,14)15/h4-5,7,10,18H,2-3,6H2,1H3,(H,17,19).
What are the key properties of butyl N-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]carbamate?
butyl N-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]carbamate has a molecular weight of 292.26 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 164584047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).