tert-butyl N-[(E)-4-bromo-3-fluoro-2-methylbut-2-enyl]carbamate

C10H17BrFNO2 — CID 59588959

IUPACtert-butyl N-[(E)-4-bromo-3-fluoro-2-methylbut-2-enyl]carbamate
SMILESC/C(CNC(=O)OC(C)(C)C)=C(\F)CBr
InChIInChI=1S/C10H17BrFNO2/c1-7(8(12)5-11)6-13-9(14)15-10(2,3)4/h5-6H2,1-4H3,(H,13,14)/b8-7+
InChIKeyLWJSTAKWNAUUDY-BQYQJAHWSA-N
MW282.15 g/mol
LogP3.15
Rot. Bonds3

About tert-butyl N-[(E)-4-bromo-3-fluoro-2-methylbut-2-enyl]carbamate

tert-butyl N-[(E)-4-bromo-3-fluoro-2-methylbut-2-enyl]carbamate (PubChem CID 59588959) has the molecular formula C10H17BrFNO2 and a molecular weight of 282.15 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-bromo-3-fluoro-2-methylbut-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-bromo-3-fluoro-2-methylbut-2-enyl]carbamate
PubChem CID59588959
Molecular FormulaC10H17BrFNO2
Molecular Weight282.15 g/mol
Exact Mass281.04
IUPAC Nametert-butyl N-[(E)-4-bromo-3-fluoro-2-methylbut-2-enyl]carbamate
SMILESC/C(CNC(=O)OC(C)(C)C)=C(\F)CBr
InChIInChI=1S/C10H17BrFNO2/c1-7(8(12)5-11)6-13-9(14)15-10(2,3)4/h5-6H2,1-4H3,(H,13,14)/b8-7+
InChIKeyLWJSTAKWNAUUDY-BQYQJAHWSA-N
XLogP3.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.15
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-bromo-3-fluoro-2-methylbut-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-bromo-3-fluoro-2-methylbut-2-enyl]carbamate (CID 59588959) is tert-butyl N-[(E)-4-bromo-3-fluoro-2-methylbut-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-bromo-3-fluoro-2-methylbut-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-bromo-3-fluoro-2-methylbut-2-enyl]carbamate is C/C(CNC(=O)OC(C)(C)C)=C(\F)CBr.
What is the InChIKey of tert-butyl N-[(E)-4-bromo-3-fluoro-2-methylbut-2-enyl]carbamate?
The InChIKey is LWJSTAKWNAUUDY-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H17BrFNO2/c1-7(8(12)5-11)6-13-9(14)15-10(2,3)4/h5-6H2,1-4H3,(H,13,14)/b8-7+.
What are the key properties of tert-butyl N-[(E)-4-bromo-3-fluoro-2-methylbut-2-enyl]carbamate?
tert-butyl N-[(E)-4-bromo-3-fluoro-2-methylbut-2-enyl]carbamate has a molecular weight of 282.15 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-bromo-3-fluoro-2-methylbut-2-enyl]carbamate is sourced from PubChem (CID 59588959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).