tert-butyl N-[4-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate

C12H15F3N2O3 — CID 101431417

IUPACtert-butyl N-[4-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C(O)C(F)(F)F)ccn1
InChIInChI=1S/C12H15F3N2O3/c1-11(2,3)20-10(19)17-8-6-7(4-5-16-8)9(18)12(13,14)15/h4-6,9,18H,1-3H3,(H,16,17,19)
InChIKeyDODNNRZOIZUQPQ-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.02
Rot. Bonds2

About tert-butyl N-[4-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate

tert-butyl N-[4-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate (PubChem CID 101431417) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is tert-butyl N-[4-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate
PubChem CID101431417
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Nametert-butyl N-[4-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C(O)C(F)(F)F)ccn1
InChIInChI=1S/C12H15F3N2O3/c1-11(2,3)20-10(19)17-8-6-7(4-5-16-8)9(18)12(13,14)15/h4-6,9,18H,1-3H3,(H,16,17,19)
InChIKeyDODNNRZOIZUQPQ-UHFFFAOYSA-N
XLogP3.02
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Aminopyridin-4-yl)methanol
CID 1515296
tert-butyl N-(4-methylpyridin-2-yl)carbamate
CID 11063648
2-Pyridinecarbamic acid, 5-methyl-, ethyl ester
CID 218942
2-Pyridinecarbamic acid, 4-methyl-, ethyl ester
CID 3742731
2-(((Tert-butoxy)carbonyl)amino)pyridine-4-carboxylic acid
CID 22271474
2-(Boc-amino)-4-(hydroxymethyl)pyridine
CID 23151001
[2-(Dimethylamino)pyridin-4-yl]methanol
CID 22625066
Ethyl N-{1,1,1,3,3,3-hexafluoro-2-[(5-methylpyridin-2-YL)amino]propan-2-YL}carbamate
CID 2264266
Ethyl (1,1,1,3,3,3-hexafluoro-2-((4-methylpyridin-2-yl)amino)propan-2-yl)carbamate
CID 1839930
N-(4-Hydroxymethyl-pyridin-2-yl)-2,2-dimethyl-propionamide
CID 1516509
tert-Butyl 5-(hydroxymethyl)pyridin-2-ylcarbamate
CID 3575389
(2-(Methylamino)pyridin-4-yl)methanol
CID 22625034

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate (CID 101431417) is tert-butyl N-[4-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(C(O)C(F)(F)F)ccn1.
What is the InChIKey of tert-butyl N-[4-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate?
The InChIKey is DODNNRZOIZUQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-11(2,3)20-10(19)17-8-6-7(4-5-16-8)9(18)12(13,14)15/h4-6,9,18H,1-3H3,(H,16,17,19).
What are the key properties of tert-butyl N-[4-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate?
tert-butyl N-[4-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate has a molecular weight of 292.26 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 101431417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).