(4-bromo-3-fluoro-2-methylbut-2-enyl) N-tert-butylcarbamate

C10H17BrFNO2 — CID 91411546

IUPAC(4-bromo-3-fluoro-2-methylbut-2-enyl) N-tert-butylcarbamate
SMILESCC(COC(=O)NC(C)(C)C)=C(F)CBr
InChIInChI=1S/C10H17BrFNO2/c1-7(8(12)5-11)6-15-9(14)13-10(2,3)4/h5-6H2,1-4H3,(H,13,14)
InChIKeyLFHYNTZYIYRVGK-UHFFFAOYSA-N
MW282.15 g/mol
LogP3.15
Rot. Bonds3

About (4-bromo-3-fluoro-2-methylbut-2-enyl) N-tert-butylcarbamate

(4-bromo-3-fluoro-2-methylbut-2-enyl) N-tert-butylcarbamate (PubChem CID 91411546) has the molecular formula C10H17BrFNO2 and a molecular weight of 282.15 g/mol. Its IUPAC name is (4-bromo-3-fluoro-2-methylbut-2-enyl) N-tert-butylcarbamate.

Molecular Properties

Compound Name(4-bromo-3-fluoro-2-methylbut-2-enyl) N-tert-butylcarbamate
PubChem CID91411546
Molecular FormulaC10H17BrFNO2
Molecular Weight282.15 g/mol
Exact Mass281.04
IUPAC Name(4-bromo-3-fluoro-2-methylbut-2-enyl) N-tert-butylcarbamate
SMILESCC(COC(=O)NC(C)(C)C)=C(F)CBr
InChIInChI=1S/C10H17BrFNO2/c1-7(8(12)5-11)6-15-9(14)13-10(2,3)4/h5-6H2,1-4H3,(H,13,14)
InChIKeyLFHYNTZYIYRVGK-UHFFFAOYSA-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 (4-bromo-3-fluoro-2-methylbut-2-enyl) N-tert-butylcarbamate?
The IUPAC name of (4-bromo-3-fluoro-2-methylbut-2-enyl) N-tert-butylcarbamate (CID 91411546) is (4-bromo-3-fluoro-2-methylbut-2-enyl) N-tert-butylcarbamate.
What is the SMILES notation for (4-bromo-3-fluoro-2-methylbut-2-enyl) N-tert-butylcarbamate?
The canonical SMILES for (4-bromo-3-fluoro-2-methylbut-2-enyl) N-tert-butylcarbamate is CC(COC(=O)NC(C)(C)C)=C(F)CBr.
What is the InChIKey of (4-bromo-3-fluoro-2-methylbut-2-enyl) N-tert-butylcarbamate?
The InChIKey is LFHYNTZYIYRVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrFNO2/c1-7(8(12)5-11)6-15-9(14)13-10(2,3)4/h5-6H2,1-4H3,(H,13,14).
What are the key properties of (4-bromo-3-fluoro-2-methylbut-2-enyl) N-tert-butylcarbamate?
(4-bromo-3-fluoro-2-methylbut-2-enyl) N-tert-butylcarbamate 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 (4-bromo-3-fluoro-2-methylbut-2-enyl) N-tert-butylcarbamate is sourced from PubChem (CID 91411546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).