tert-butyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate

C8H14BrF2NO2 — CID 130561064

IUPACtert-butyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate
SMILESCN(CC(F)(F)Br)C(=O)OC(C)(C)C
InChIInChI=1S/C8H14BrF2NO2/c1-7(2,3)14-6(13)12(4)5-8(9,10)11/h5H2,1-4H3
InChIKeyXHKJECICJGTAJK-UHFFFAOYSA-N
MW274.11 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate

tert-butyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate (PubChem CID 130561064) has the molecular formula C8H14BrF2NO2 and a molecular weight of 274.11 g/mol. Its IUPAC name is tert-butyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate
PubChem CID130561064
Molecular FormulaC8H14BrF2NO2
Molecular Weight274.11 g/mol
Exact Mass273.02
IUPAC Nametert-butyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate
SMILESCN(CC(F)(F)Br)C(=O)OC(C)(C)C
InChIInChI=1S/C8H14BrF2NO2/c1-7(2,3)14-6(13)12(4)5-8(9,10)11/h5H2,1-4H3
InChIKeyXHKJECICJGTAJK-UHFFFAOYSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3-amino-2-fluoro-2-methylpropyl)-N-methylcarbamate
CID 105475979
tert-butyl N-(2,2-difluoro-4-hydroxybutyl)-N-methylcarbamate
CID 172915689
tert-butyl N-(2-bromopropyl)-N-methylcarbamate
CID 114293384
tert-butyl N-(2-fluoropropyl)-N-methylcarbamate
CID 123325523
magnesium;tert-butyl N-ethyl-N-methylcarbamate;bromide
CID 166521471
tert-butyl N-[2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-methylcarbamate
CID 22485464
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylazanium
CID 7006641
tert-butyl N-(2-ethylsulfanylethyl)-N-methylcarbamate
CID 175563660
tert-butyl N-(9-bromononyl)-N-methylcarbamate
CID 166638484
tert-butyl N-(2-aminooxyethyl)-N-methylcarbamate
CID 23398498
potassium 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 140930688
2-(fluoromethyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 105495939

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate (CID 130561064) is tert-butyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate is CN(CC(F)(F)Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate?
The InChIKey is XHKJECICJGTAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrF2NO2/c1-7(2,3)14-6(13)12(4)5-8(9,10)11/h5H2,1-4H3.
What are the key properties of tert-butyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate?
tert-butyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate has a molecular weight of 274.11 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate is sourced from PubChem (CID 130561064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).