tert-butyl N-[5-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane

C14H20ClF3N2O2 — CID 156715413

IUPACtert-butyl N-[5-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane
SMILESCC.Cc1c(NC(=O)OC(C)(C)C)cnc(C(F)(F)F)c1Cl
InChIInChI=1S/C12H14ClF3N2O2.C2H6/c1-6-7(18-10(19)20-11(2,3)4)5-17-9(8(6)13)12(14,15)16;1-2/h5H,1-4H3,(H,18,19);1-2H3
InChIKeyXSWIIRZQUKIJRV-UHFFFAOYSA-N
MW340.77 g/mol
LogP5.44
Rot. Bonds1

About tert-butyl N-[5-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane

tert-butyl N-[5-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane (PubChem CID 156715413) has the molecular formula C14H20ClF3N2O2 and a molecular weight of 340.77 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane
PubChem CID156715413
Molecular FormulaC14H20ClF3N2O2
Molecular Weight340.77 g/mol
Exact Mass340.12
IUPAC Nametert-butyl N-[5-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane
SMILESCC.Cc1c(NC(=O)OC(C)(C)C)cnc(C(F)(F)F)c1Cl
InChIInChI=1S/C12H14ClF3N2O2.C2H6/c1-6-7(18-10(19)20-11(2,3)4)5-17-9(8(6)13)12(14,15)16;1-2/h5H,1-4H3,(H,18,19);1-2H3
InChIKeyXSWIIRZQUKIJRV-UHFFFAOYSA-N
XLogP5.44
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.77
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[5-methoxy-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane
CID 156715354
tert-butyl N-(5-fluoro-4,6-dimethyl-3-pyridinyl)carbamate;ethane
CID 156715468
tert-butyl N-(5-bromo-4,6-dimethyl-3-pyridinyl)carbamate;ethane
CID 142447480
tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate
CID 130453693
tert-butyl N-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155894591
tert-butyl N-[6-chloro-4-(hydroxymethyl)-3-pyridinyl]carbamate
CID 131744150
tert-butyl N-(6-chloro-4-formyl-3-pyridinyl)carbamate
CID 58524401
tert-butyl N-[2-pyrimidin-5-yl-4-(trifluoromethyl)pyrimidin-5-yl]carbamate
CID 138502896
tert-butyl N-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate
CID 169249145
tert-butyl N-(5-amino-4-methyl-3-pyridinyl)carbamate
CID 133060985
tert-butyl N-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]carbamate;tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]carbamate
CID 159776807
tert-butyl N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]carbamate
CID 163333240

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[5-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane (CID 156715413) is tert-butyl N-[5-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[5-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[5-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane is CC.Cc1c(NC(=O)OC(C)(C)C)cnc(C(F)(F)F)c1Cl.
What is the InChIKey of tert-butyl N-[5-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane?
The InChIKey is XSWIIRZQUKIJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2.C2H6/c1-6-7(18-10(19)20-11(2,3)4)5-17-9(8(6)13)12(14,15)16;1-2/h5H,1-4H3,(H,18,19);1-2H3.
What are the key properties of tert-butyl N-[5-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane?
tert-butyl N-[5-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane has a molecular weight of 340.77 g/mol, XLogP of 5.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane is sourced from PubChem (CID 156715413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).