tert-butyl N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]carbamate

C12H15F3N2O2 — CID 59461026

IUPACtert-butyl N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O2/c1-11(2,3)19-10(18)17-7-8-4-5-16-9(6-8)12(13,14)15/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyXCSFOVMKSUOWGX-UHFFFAOYSA-N
MW276.26 g/mol
LogP3.13
Rot. Bonds2

About tert-butyl N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]carbamate

tert-butyl N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]carbamate (PubChem CID 59461026) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is tert-butyl N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
PubChem CID59461026
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Nametert-butyl N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O2/c1-11(2,3)19-10(18)17-7-8-4-5-16-9(6-8)12(13,14)15/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyXCSFOVMKSUOWGX-UHFFFAOYSA-N
XLogP3.13
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]carbamate (CID 59461026) is tert-butyl N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccnc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]carbamate?
The InChIKey is XCSFOVMKSUOWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-11(2,3)19-10(18)17-7-8-4-5-16-9(6-8)12(13,14)15/h4-6H,7H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]carbamate?
tert-butyl N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]carbamate has a molecular weight of 276.26 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]carbamate is sourced from PubChem (CID 59461026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).