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

C9H15BrFNO2 — CID 23394355

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

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

tert-butyl N-[(E)-4-bromo-3-fluorobut-2-enyl]carbamate (PubChem CID 23394355) has the molecular formula C9H15BrFNO2 and a molecular weight of 268.13 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-bromo-3-fluorobut-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-bromo-3-fluorobut-2-enyl]carbamate
PubChem CID23394355
Molecular FormulaC9H15BrFNO2
Molecular Weight268.13 g/mol
Exact Mass267.03
IUPAC Nametert-butyl N-[(E)-4-bromo-3-fluorobut-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C(/F)CBr
InChIInChI=1S/C9H15BrFNO2/c1-9(2,3)14-8(13)12-5-4-7(11)6-10/h4H,5-6H2,1-3H3,(H,12,13)/b7-4+
InChIKeyCVDGIEIMXIVMAS-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 tert-butyl N-[(E)-4-bromo-3-fluorobut-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-bromo-3-fluorobut-2-enyl]carbamate (CID 23394355) is tert-butyl N-[(E)-4-bromo-3-fluorobut-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-bromo-3-fluorobut-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-bromo-3-fluorobut-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C(/F)CBr.
What is the InChIKey of tert-butyl N-[(E)-4-bromo-3-fluorobut-2-enyl]carbamate?
The InChIKey is CVDGIEIMXIVMAS-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H15BrFNO2/c1-9(2,3)14-8(13)12-5-4-7(11)6-10/h4H,5-6H2,1-3H3,(H,12,13)/b7-4+.
What are the key properties of tert-butyl N-[(E)-4-bromo-3-fluorobut-2-enyl]carbamate?
tert-butyl N-[(E)-4-bromo-3-fluorobut-2-enyl]carbamate 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 tert-butyl N-[(E)-4-bromo-3-fluorobut-2-enyl]carbamate is sourced from PubChem (CID 23394355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).