tert-butyl N-[3-(trifluoromethyl)quinoxalin-2-yl]carbamate

C14H14F3N3O2 — CID 155691125

IUPACtert-butyl N-[3-(trifluoromethyl)quinoxalin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2ccccc2nc1C(F)(F)F
InChIInChI=1S/C14H14F3N3O2/c1-13(2,3)22-12(21)20-11-10(14(15,16)17)18-8-6-4-5-7-9(8)19-11/h4-7H,1-3H3,(H,19,20,21)
InChIKeyOMBMPVXAJKCZER-UHFFFAOYSA-N
MW313.28 g/mol
LogP4.00
Rot. Bonds1

About tert-butyl N-[3-(trifluoromethyl)quinoxalin-2-yl]carbamate

tert-butyl N-[3-(trifluoromethyl)quinoxalin-2-yl]carbamate (PubChem CID 155691125) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is tert-butyl N-[3-(trifluoromethyl)quinoxalin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(trifluoromethyl)quinoxalin-2-yl]carbamate
PubChem CID155691125
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Nametert-butyl N-[3-(trifluoromethyl)quinoxalin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2ccccc2nc1C(F)(F)F
InChIInChI=1S/C14H14F3N3O2/c1-13(2,3)22-12(21)20-11-10(14(15,16)17)18-8-6-4-5-7-9(8)19-11/h4-7H,1-3H3,(H,19,20,21)
InChIKeyOMBMPVXAJKCZER-UHFFFAOYSA-N
XLogP4.00
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 54.00
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-(trifluoromethyl)quinoxalin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(trifluoromethyl)quinoxalin-2-yl]carbamate (CID 155691125) is tert-butyl N-[3-(trifluoromethyl)quinoxalin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(trifluoromethyl)quinoxalin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(trifluoromethyl)quinoxalin-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc2ccccc2nc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[3-(trifluoromethyl)quinoxalin-2-yl]carbamate?
The InChIKey is OMBMPVXAJKCZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-13(2,3)22-12(21)20-11-10(14(15,16)17)18-8-6-4-5-7-9(8)19-11/h4-7H,1-3H3,(H,19,20,21).
What are the key properties of tert-butyl N-[3-(trifluoromethyl)quinoxalin-2-yl]carbamate?
tert-butyl N-[3-(trifluoromethyl)quinoxalin-2-yl]carbamate has a molecular weight of 313.28 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(trifluoromethyl)quinoxalin-2-yl]carbamate is sourced from PubChem (CID 155691125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).