tert-butyl N-[[5-bromo-2-(trifluoromethyl)-4-pyridinyl]methyl]-N-propan-2-ylcarbamate

C15H20BrF3N2O2 — CID 162413027

IUPACtert-butyl N-[[5-bromo-2-(trifluoromethyl)-4-pyridinyl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(Cc1cc(C(F)(F)F)ncc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C15H20BrF3N2O2/c1-9(2)21(13(22)23-14(3,4)5)8-10-6-12(15(17,18)19)20-7-11(10)16/h6-7,9H,8H2,1-5H3
InChIKeyLJGHJAPKLOGMEQ-UHFFFAOYSA-N
MW397.24 g/mol
LogP5.01
Rot. Bonds3

About tert-butyl N-[[5-bromo-2-(trifluoromethyl)-4-pyridinyl]methyl]-N-propan-2-ylcarbamate

tert-butyl N-[[5-bromo-2-(trifluoromethyl)-4-pyridinyl]methyl]-N-propan-2-ylcarbamate (PubChem CID 162413027) has the molecular formula C15H20BrF3N2O2 and a molecular weight of 397.24 g/mol. Its IUPAC name is tert-butyl N-[[5-bromo-2-(trifluoromethyl)-4-pyridinyl]methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-bromo-2-(trifluoromethyl)-4-pyridinyl]methyl]-N-propan-2-ylcarbamate
PubChem CID162413027
Molecular FormulaC15H20BrF3N2O2
Molecular Weight397.24 g/mol
Exact Mass396.07
IUPAC Nametert-butyl N-[[5-bromo-2-(trifluoromethyl)-4-pyridinyl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(Cc1cc(C(F)(F)F)ncc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C15H20BrF3N2O2/c1-9(2)21(13(22)23-14(3,4)5)8-10-6-12(15(17,18)19)20-7-11(10)16/h6-7,9H,8H2,1-5H3
InChIKeyLJGHJAPKLOGMEQ-UHFFFAOYSA-N
XLogP5.01
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.24
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

US10183940, Example 1
CID 121339610
US10662159, Example 11
CID 138619169
Tert-butyl 4-(5-bromopyridin-2-yl)piperidine-1-carboxylate
CID 21931358
5-Bromo-4-methyl-2-(trifluoromethyl)pyridine
CID 68471500
tert-Butyl N-((4-bromopyridin-2-yl)methyl)carbamate
CID 72212362
tert-butyl 4-bromo-5H,6H,7H-pyrrolo(3,4-b)pyridine-6-carboxylate
CID 72214602
5-Bromo-2-(difluoromethyl)-4-methylpyridine
CID 130095051
tert-butyl N-[2-(2-bromopyridin-4-yl)ethyl]carbamate
CID 165935017
Tert-butyl 4,4-dimethyl-2-((5-(trifluoromethyl)pyridin-2-yl)methyl)pyrrolidine-1-carboxylate
CID 53383674
Tert-butyl 2-[6-(trifluoromethyl)pyridin-3-yl]pyrrolidine-1-carboxylate
CID 123421339
Tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate
CID 154714537
tert-butyl N-[[4-(difluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate
CID 163368531

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-bromo-2-(trifluoromethyl)-4-pyridinyl]methyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[[5-bromo-2-(trifluoromethyl)-4-pyridinyl]methyl]-N-propan-2-ylcarbamate (CID 162413027) is tert-butyl N-[[5-bromo-2-(trifluoromethyl)-4-pyridinyl]methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-bromo-2-(trifluoromethyl)-4-pyridinyl]methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[[5-bromo-2-(trifluoromethyl)-4-pyridinyl]methyl]-N-propan-2-ylcarbamate is CC(C)N(Cc1cc(C(F)(F)F)ncc1Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-bromo-2-(trifluoromethyl)-4-pyridinyl]methyl]-N-propan-2-ylcarbamate?
The InChIKey is LJGHJAPKLOGMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF3N2O2/c1-9(2)21(13(22)23-14(3,4)5)8-10-6-12(15(17,18)19)20-7-11(10)16/h6-7,9H,8H2,1-5H3.
What are the key properties of tert-butyl N-[[5-bromo-2-(trifluoromethyl)-4-pyridinyl]methyl]-N-propan-2-ylcarbamate?
tert-butyl N-[[5-bromo-2-(trifluoromethyl)-4-pyridinyl]methyl]-N-propan-2-ylcarbamate has a molecular weight of 397.24 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-bromo-2-(trifluoromethyl)-4-pyridinyl]methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 162413027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).