tert-butyl N-[6-bromo-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C16H20BrF3N2O4 — CID 168966626

IUPACtert-butyl N-[6-bromo-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C16H20BrF3N2O4/c1-14(2,3)25-12(23)22(13(24)26-15(4,5)6)9-7-10(16(18,19)20)11(17)21-8-9/h7-8H,1-6H3
InChIKeyWPXUUHZKCSHCRI-UHFFFAOYSA-N
MW441.24 g/mol
LogP5.54
Rot. Bonds1

About tert-butyl N-[6-bromo-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-bromo-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 168966626) has the molecular formula C16H20BrF3N2O4 and a molecular weight of 441.24 g/mol. Its IUPAC name is tert-butyl N-[6-bromo-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-bromo-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID168966626
Molecular FormulaC16H20BrF3N2O4
Molecular Weight441.24 g/mol
Exact Mass440.06
IUPAC Nametert-butyl N-[6-bromo-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C16H20BrF3N2O4/c1-14(2,3)25-12(23)22(13(24)26-15(4,5)6)9-7-10(16(18,19)20)11(17)21-8-9/h7-8H,1-6H3
InChIKeyWPXUUHZKCSHCRI-UHFFFAOYSA-N
XLogP5.54
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.24
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-bromo-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[6-bromo-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 168966626) is tert-butyl N-[6-bromo-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-bromo-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[6-bromo-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnc(Br)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[6-bromo-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is WPXUUHZKCSHCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF3N2O4/c1-14(2,3)25-12(23)22(13(24)26-15(4,5)6)9-7-10(16(18,19)20)11(17)21-8-9/h7-8H,1-6H3.
What are the key properties of tert-butyl N-[6-bromo-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[6-bromo-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 441.24 g/mol, XLogP of 5.54, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-bromo-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 168966626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).