tert-butyl N-[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate

C12H14ClF3N2O3 — CID 178042305

IUPACtert-butyl N-[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nccc(Cl)c1C(O)C(F)(F)F
InChIInChI=1S/C12H14ClF3N2O3/c1-11(2,3)21-10(20)18-9-7(6(13)4-5-17-9)8(19)12(14,15)16/h4-5,8,19H,1-3H3,(H,17,18,20)
InChIKeyWCAUEQGOLVSWBF-UHFFFAOYSA-N
MW326.70 g/mol
LogP3.68
Rot. Bonds2

About tert-butyl N-[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate

tert-butyl N-[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate (PubChem CID 178042305) has the molecular formula C12H14ClF3N2O3 and a molecular weight of 326.70 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate
PubChem CID178042305
Molecular FormulaC12H14ClF3N2O3
Molecular Weight326.70 g/mol
Exact Mass326.06
IUPAC Nametert-butyl N-[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nccc(Cl)c1C(O)C(F)(F)F
InChIInChI=1S/C12H14ClF3N2O3/c1-11(2,3)21-10(20)18-9-7(6(13)4-5-17-9)8(19)12(14,15)16/h4-5,8,19H,1-3H3,(H,17,18,20)
InChIKeyWCAUEQGOLVSWBF-UHFFFAOYSA-N
XLogP3.68
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.70
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate (CID 178042305) is tert-butyl N-[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1nccc(Cl)c1C(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate?
The InChIKey is WCAUEQGOLVSWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O3/c1-11(2,3)21-10(20)18-9-7(6(13)4-5-17-9)8(19)12(14,15)16/h4-5,8,19H,1-3H3,(H,17,18,20).
What are the key properties of tert-butyl N-[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate?
tert-butyl N-[4-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate has a molecular weight of 326.70 g/mol, XLogP of 3.68, 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-chloro-3-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 178042305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).