tert-butyl N-(4-bromo-1,1,1-trifluoro-2-methyl-3-oxobutan-2-yl)carbamate

C10H15BrF3NO3 — CID 104701574

IUPACtert-butyl N-(4-bromo-1,1,1-trifluoro-2-methyl-3-oxobutan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C(=O)CBr)C(F)(F)F
InChIInChI=1S/C10H15BrF3NO3/c1-8(2,3)18-7(17)15-9(4,6(16)5-11)10(12,13)14/h5H2,1-4H3,(H,15,17)
InChIKeyKJSWMUXLOXFRKL-UHFFFAOYSA-N
MW334.13 g/mol
LogP2.80
Rot. Bonds3

About tert-butyl N-(4-bromo-1,1,1-trifluoro-2-methyl-3-oxobutan-2-yl)carbamate

tert-butyl N-(4-bromo-1,1,1-trifluoro-2-methyl-3-oxobutan-2-yl)carbamate (PubChem CID 104701574) has the molecular formula C10H15BrF3NO3 and a molecular weight of 334.13 g/mol. Its IUPAC name is tert-butyl N-(4-bromo-1,1,1-trifluoro-2-methyl-3-oxobutan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-bromo-1,1,1-trifluoro-2-methyl-3-oxobutan-2-yl)carbamate
PubChem CID104701574
Molecular FormulaC10H15BrF3NO3
Molecular Weight334.13 g/mol
Exact Mass333.02
IUPAC Nametert-butyl N-(4-bromo-1,1,1-trifluoro-2-methyl-3-oxobutan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C(=O)CBr)C(F)(F)F
InChIInChI=1S/C10H15BrF3NO3/c1-8(2,3)18-7(17)15-9(4,6(16)5-11)10(12,13)14/h5H2,1-4H3,(H,15,17)
InChIKeyKJSWMUXLOXFRKL-UHFFFAOYSA-N
XLogP2.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.13
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate
CID 22282534
tert-butyl N-(bromomethyl)carbamate
CID 20614913
tert-butyl N-(2-bromoacetyl)carbamate
CID 46224013
tert-butyl N-(1-bromo-2,3-dimethylbutan-2-yl)carbamate
CID 130802428
tert-butyl N-[(2S)-1-hydroxy-2-methyl-3-oxopentan-2-yl]carbamate
CID 144773480
tert-butyl N-(3-bromo-2-oxopropyl)carbamate
CID 53439192
tert-butyl N-(3,3,3-trifluoro-2-oxopropyl)carbamate
CID 129451512
tert-butyl N-(2-bromoethyl)carbamate;methane
CID 158621054
tert-butyl N-[1-bromo-1-(methylamino)ethyl]carbamate
CID 163506370
tert-butyl N-(2,2-difluoro-3-oxobutyl)carbamate
CID 129292881
tert-butyl N-(3-ethyl-8-fluoro-4-oxooctan-3-yl)carbamate
CID 149379018
tert-butyl N-methylcarbamate;ethane
CID 142957488

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-bromo-1,1,1-trifluoro-2-methyl-3-oxobutan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(4-bromo-1,1,1-trifluoro-2-methyl-3-oxobutan-2-yl)carbamate (CID 104701574) is tert-butyl N-(4-bromo-1,1,1-trifluoro-2-methyl-3-oxobutan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-bromo-1,1,1-trifluoro-2-methyl-3-oxobutan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-bromo-1,1,1-trifluoro-2-methyl-3-oxobutan-2-yl)carbamate is CC(C)(C)OC(=O)NC(C)(C(=O)CBr)C(F)(F)F.
What is the InChIKey of tert-butyl N-(4-bromo-1,1,1-trifluoro-2-methyl-3-oxobutan-2-yl)carbamate?
The InChIKey is KJSWMUXLOXFRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrF3NO3/c1-8(2,3)18-7(17)15-9(4,6(16)5-11)10(12,13)14/h5H2,1-4H3,(H,15,17).
What are the key properties of tert-butyl N-(4-bromo-1,1,1-trifluoro-2-methyl-3-oxobutan-2-yl)carbamate?
tert-butyl N-(4-bromo-1,1,1-trifluoro-2-methyl-3-oxobutan-2-yl)carbamate has a molecular weight of 334.13 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-bromo-1,1,1-trifluoro-2-methyl-3-oxobutan-2-yl)carbamate is sourced from PubChem (CID 104701574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).