tert-butyl N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]carbamate

C11H12BrF3N2O2 — CID 90111891

IUPACtert-butyl N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H12BrF3N2O2/c1-10(2,3)19-9(18)17-8-7(11(13,14)15)4-6(12)5-16-8/h4-5H,1-3H3,(H,16,17,18)
InChIKeyOIBAQYOXMCTYAP-UHFFFAOYSA-N
MW341.13 g/mol
LogP4.21
Rot. Bonds1

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

tert-butyl N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]carbamate (PubChem CID 90111891) has the molecular formula C11H12BrF3N2O2 and a molecular weight of 341.13 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]carbamate
PubChem CID90111891
Molecular FormulaC11H12BrF3N2O2
Molecular Weight341.13 g/mol
Exact Mass340.00
IUPAC Nametert-butyl N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H12BrF3N2O2/c1-10(2,3)19-9(18)17-8-7(11(13,14)15)4-6(12)5-16-8/h4-5H,1-3H3,(H,16,17,18)
InChIKeyOIBAQYOXMCTYAP-UHFFFAOYSA-N
XLogP4.21
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.13
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]carbamate (CID 90111891) is tert-butyl N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ncc(Br)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]carbamate?
The InChIKey is OIBAQYOXMCTYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2O2/c1-10(2,3)19-9(18)17-8-7(11(13,14)15)4-6(12)5-16-8/h4-5H,1-3H3,(H,16,17,18).
What are the key properties of tert-butyl N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]carbamate?
tert-butyl N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]carbamate has a molecular weight of 341.13 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 90111891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).