tert-butyl N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate

C13H16F3N3O2 — CID 169467837

IUPACtert-butyl N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C13H16F3N3O2/c1-12(2,3)21-11(20)17-6-4-5-9-7-18-10(19-8-9)13(14,15)16/h4-5,7-8H,6H2,1-3H3,(H,17,20)
InChIKeyUJRNCGVQADBAFL-UHFFFAOYSA-N
MW303.28 g/mol
LogP3.03
Rot. Bonds3

About tert-butyl N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate

tert-butyl N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate (PubChem CID 169467837) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate
PubChem CID169467837
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Nametert-butyl N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C13H16F3N3O2/c1-12(2,3)21-11(20)17-6-4-5-9-7-18-10(19-8-9)13(14,15)16/h4-5,7-8H,6H2,1-3H3,(H,17,20)
InChIKeyUJRNCGVQADBAFL-UHFFFAOYSA-N
XLogP3.03
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate (CID 169467837) is tert-butyl N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1cnc(C(F)(F)F)nc1.
What is the InChIKey of tert-butyl N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate?
The InChIKey is UJRNCGVQADBAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-12(2,3)21-11(20)17-6-4-5-9-7-18-10(19-8-9)13(14,15)16/h4-5,7-8H,6H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate?
tert-butyl N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate has a molecular weight of 303.28 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate is sourced from PubChem (CID 169467837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).