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

C11H14F3N3O2 — CID 59462961

IUPACtert-butyl N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N3O2/c1-10(2,3)19-9(18)16-6-7-4-5-15-8(17-7)11(12,13)14/h4-5H,6H2,1-3H3,(H,16,18)
InChIKeyDDTWHGZTKLXAQP-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.52
Rot. Bonds2

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

tert-butyl N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate (PubChem CID 59462961) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is tert-butyl N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate
PubChem CID59462961
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Nametert-butyl N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N3O2/c1-10(2,3)19-9(18)16-6-7-4-5-15-8(17-7)11(12,13)14/h4-5H,6H2,1-3H3,(H,16,18)
InChIKeyDDTWHGZTKLXAQP-UHFFFAOYSA-N
XLogP2.52
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate (CID 59462961) is tert-butyl N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccnc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate?
The InChIKey is DDTWHGZTKLXAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-10(2,3)19-9(18)16-6-7-4-5-15-8(17-7)11(12,13)14/h4-5H,6H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate?
tert-butyl N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate has a molecular weight of 277.25 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate is sourced from PubChem (CID 59462961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).