tert-butyl N-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]-N-methylcarbamate

C15H19BrF3NO3 — CID 67294198

IUPACtert-butyl N-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]-N-methylcarbamate
SMILESCN(CCOc1ccc(Br)cc1C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H19BrF3NO3/c1-14(2,3)23-13(21)20(4)7-8-22-12-6-5-10(16)9-11(12)15(17,18)19/h5-6,9H,7-8H2,1-4H3
InChIKeyJGKFUCWTCRMZMY-UHFFFAOYSA-N
MW398.22 g/mol
LogP4.71
Rot. Bonds4

About tert-butyl N-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]-N-methylcarbamate

tert-butyl N-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]-N-methylcarbamate (PubChem CID 67294198) has the molecular formula C15H19BrF3NO3 and a molecular weight of 398.22 g/mol. Its IUPAC name is tert-butyl N-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]-N-methylcarbamate
PubChem CID67294198
Molecular FormulaC15H19BrF3NO3
Molecular Weight398.22 g/mol
Exact Mass397.05
IUPAC Nametert-butyl N-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]-N-methylcarbamate
SMILESCN(CCOc1ccc(Br)cc1C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H19BrF3NO3/c1-14(2,3)23-13(21)20(4)7-8-22-12-6-5-10(16)9-11(12)15(17,18)19/h5-6,9H,7-8H2,1-4H3
InChIKeyJGKFUCWTCRMZMY-UHFFFAOYSA-N
XLogP4.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]-N-methylcarbamate
CID 86627416
tert-butyl N-[2-(4-bromo-3-fluorophenoxy)ethyl]-N-methylcarbamate
CID 139317833
tert-butyl N-[2-(2,5-difluoro-4-formylphenoxy)ethyl]-N-methylcarbamate
CID 157021850
tert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate
CID 123463013
tert-butyl N-[2-(3,5-difluorophenoxy)ethyl]-N-methylcarbamate
CID 146282121
tert-butyl N-[2-[2-chloro-4-[2-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]phenoxy]ethyl]-N-methylcarbamate
CID 151460594
4-bromo-1-[[4-bromo-2-(trifluoromethyl)phenoxy]methoxy]-2-(trifluoromethyl)benzene
CID 166607724
tert-butyl N-methyl-N-[2-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]ethyl]carbamate
CID 166148008
tert-butyl N-[2-[4-isocyanato-2,6-bis[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenoxy]ethyl]-N-methylcarbamate
CID 58108843
tert-butyl N-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-N-methylcarbamate
CID 59334363
ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate
CID 154670957
tert-butyl N-[2-[4-(chloromethyl)phenoxy]ethyl]-N-methylcarbamate
CID 58870313

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]-N-methylcarbamate (CID 67294198) is tert-butyl N-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]-N-methylcarbamate is CN(CCOc1ccc(Br)cc1C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]-N-methylcarbamate?
The InChIKey is JGKFUCWTCRMZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF3NO3/c1-14(2,3)23-13(21)20(4)7-8-22-12-6-5-10(16)9-11(12)15(17,18)19/h5-6,9H,7-8H2,1-4H3.
What are the key properties of tert-butyl N-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]-N-methylcarbamate has a molecular weight of 398.22 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 67294198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).