[(E)-4-bromo-3-fluorobut-2-enyl] N-tert-butylcarbamate

C9H15BrFNO2 — CID 87455672

IUPAC[(E)-4-bromo-3-fluorobut-2-enyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC/C=C(/F)CBr
InChIInChI=1S/C9H15BrFNO2/c1-9(2,3)12-8(13)14-5-4-7(11)6-10/h4H,5-6H2,1-3H3,(H,12,13)/b7-4+
InChIKeyJVTGWQQJVLWOFU-QPJJXVBHSA-N
MW268.13 g/mol
LogP2.76
Rot. Bonds3

About [(E)-4-bromo-3-fluorobut-2-enyl] N-tert-butylcarbamate

[(E)-4-bromo-3-fluorobut-2-enyl] N-tert-butylcarbamate (PubChem CID 87455672) has the molecular formula C9H15BrFNO2 and a molecular weight of 268.13 g/mol. Its IUPAC name is [(E)-4-bromo-3-fluorobut-2-enyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(E)-4-bromo-3-fluorobut-2-enyl] N-tert-butylcarbamate
PubChem CID87455672
Molecular FormulaC9H15BrFNO2
Molecular Weight268.13 g/mol
Exact Mass267.03
IUPAC Name[(E)-4-bromo-3-fluorobut-2-enyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC/C=C(/F)CBr
InChIInChI=1S/C9H15BrFNO2/c1-9(2,3)12-8(13)14-5-4-7(11)6-10/h4H,5-6H2,1-3H3,(H,12,13)/b7-4+
InChIKeyJVTGWQQJVLWOFU-QPJJXVBHSA-N
XLogP2.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.13
LogP ≤ 52.76
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 [(E)-4-bromo-3-fluorobut-2-enyl] N-tert-butylcarbamate?
The IUPAC name of [(E)-4-bromo-3-fluorobut-2-enyl] N-tert-butylcarbamate (CID 87455672) is [(E)-4-bromo-3-fluorobut-2-enyl] N-tert-butylcarbamate.
What is the SMILES notation for [(E)-4-bromo-3-fluorobut-2-enyl] N-tert-butylcarbamate?
The canonical SMILES for [(E)-4-bromo-3-fluorobut-2-enyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC/C=C(/F)CBr.
What is the InChIKey of [(E)-4-bromo-3-fluorobut-2-enyl] N-tert-butylcarbamate?
The InChIKey is JVTGWQQJVLWOFU-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H15BrFNO2/c1-9(2,3)12-8(13)14-5-4-7(11)6-10/h4H,5-6H2,1-3H3,(H,12,13)/b7-4+.
What are the key properties of [(E)-4-bromo-3-fluorobut-2-enyl] N-tert-butylcarbamate?
[(E)-4-bromo-3-fluorobut-2-enyl] N-tert-butylcarbamate has a molecular weight of 268.13 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-bromo-3-fluorobut-2-enyl] N-tert-butylcarbamate is sourced from PubChem (CID 87455672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).