tert-butyl N-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate

C11H13ClF3N3O2 — CID 135240743

IUPACtert-butyl N-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C11H13ClF3N3O2/c1-10(2,3)20-9(19)16-5-6-4-7(11(13,14)15)18-8(12)17-6/h4H,5H2,1-3H3,(H,16,19)
InChIKeySENZCSJTGBNDGE-UHFFFAOYSA-N
MW311.69 g/mol
LogP3.17
Rot. Bonds2

About tert-butyl N-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate

tert-butyl N-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate (PubChem CID 135240743) has the molecular formula C11H13ClF3N3O2 and a molecular weight of 311.69 g/mol. Its IUPAC name is tert-butyl N-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate
PubChem CID135240743
Molecular FormulaC11H13ClF3N3O2
Molecular Weight311.69 g/mol
Exact Mass311.06
IUPAC Nametert-butyl N-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C11H13ClF3N3O2/c1-10(2,3)20-9(19)16-5-6-4-7(11(13,14)15)18-8(12)17-6/h4H,5H2,1-3H3,(H,16,19)
InChIKeySENZCSJTGBNDGE-UHFFFAOYSA-N
XLogP3.17
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 53.17
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-chloro-6-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate (CID 135240743) is tert-butyl N-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(C(F)(F)F)nc(Cl)n1.
What is the InChIKey of tert-butyl N-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate?
The InChIKey is SENZCSJTGBNDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3O2/c1-10(2,3)20-9(19)16-5-6-4-7(11(13,14)15)18-8(12)17-6/h4H,5H2,1-3H3,(H,16,19).
What are the key properties of tert-butyl N-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate?
tert-butyl N-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate has a molecular weight of 311.69 g/mol, XLogP of 3.17, 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-chloro-6-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate is sourced from PubChem (CID 135240743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).