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

C12H14BrF3N2O2 — CID 169136684

IUPACtert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESCc1nc(Br)c(C(F)(F)F)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H14BrF3N2O2/c1-6-8(18-10(19)20-11(2,3)4)5-7(9(13)17-6)12(14,15)16/h5H,1-4H3,(H,18,19)
InChIKeyOSXUGFUGMQTTLS-UHFFFAOYSA-N
MW355.15 g/mol
LogP4.52
Rot. Bonds1

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

tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]carbamate (PubChem CID 169136684) has the molecular formula C12H14BrF3N2O2 and a molecular weight of 355.15 g/mol. Its IUPAC name is tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]carbamate
PubChem CID169136684
Molecular FormulaC12H14BrF3N2O2
Molecular Weight355.15 g/mol
Exact Mass354.02
IUPAC Nametert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESCc1nc(Br)c(C(F)(F)F)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H14BrF3N2O2/c1-6-8(18-10(19)20-11(2,3)4)5-7(9(13)17-6)12(14,15)16/h5H,1-4H3,(H,18,19)
InChIKeyOSXUGFUGMQTTLS-UHFFFAOYSA-N
XLogP4.52
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]carbamate
CID 91756947
tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 172820639
tert-butyl N-(6-bromo-2-methyl-3-pyridinyl)carbamate
CID 75487739
tert-butyl N-(3,6-dimethylpyridazin-4-yl)carbamate
CID 130934096
tert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate
CID 118295548
tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate
CID 130453693
tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate
CID 169077590
tert-butyl N-(6-amino-2-methyl-3-pyridinyl)carbamate
CID 82342800
tert-butyl N-[2-amino-5-hydroxy-4-(trifluoromethyl)phenyl]carbamate
CID 162534713
tert-butyl N-(2,6-dibromo-4-pyridinyl)carbamate
CID 121232345
tert-butyl N-(2-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)carbamate
CID 117274629
tert-butyl N-(5-bromo-4,6-dimethyl-3-pyridinyl)carbamate;ethane
CID 142447480

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]carbamate (CID 169136684) is tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]carbamate is Cc1nc(Br)c(C(F)(F)F)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The InChIKey is OSXUGFUGMQTTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2O2/c1-6-8(18-10(19)20-11(2,3)4)5-7(9(13)17-6)12(14,15)16/h5H,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]carbamate?
tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]carbamate has a molecular weight of 355.15 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 169136684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).