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

C9H15BrFNO2 — CID 90969933

IUPAC(4-bromo-3-fluorobut-2-enyl) N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCC=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)
InChIKeyJVTGWQQJVLWOFU-UHFFFAOYSA-N
MW268.13 g/mol
LogP2.76
Rot. Bonds3

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

(4-bromo-3-fluorobut-2-enyl) N-tert-butylcarbamate (PubChem CID 90969933) has the molecular formula C9H15BrFNO2 and a molecular weight of 268.13 g/mol. Its IUPAC name is (4-bromo-3-fluorobut-2-enyl) N-tert-butylcarbamate.

Molecular Properties

Compound Name(4-bromo-3-fluorobut-2-enyl) N-tert-butylcarbamate
PubChem CID90969933
Molecular FormulaC9H15BrFNO2
Molecular Weight268.13 g/mol
Exact Mass267.03
IUPAC Name(4-bromo-3-fluorobut-2-enyl) N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCC=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)
InChIKeyJVTGWQQJVLWOFU-UHFFFAOYSA-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 (4-bromo-3-fluorobut-2-enyl) N-tert-butylcarbamate?
The IUPAC name of (4-bromo-3-fluorobut-2-enyl) N-tert-butylcarbamate (CID 90969933) is (4-bromo-3-fluorobut-2-enyl) N-tert-butylcarbamate.
What is the SMILES notation for (4-bromo-3-fluorobut-2-enyl) N-tert-butylcarbamate?
The canonical SMILES for (4-bromo-3-fluorobut-2-enyl) N-tert-butylcarbamate is CC(C)(C)NC(=O)OCC=C(F)CBr.
What is the InChIKey of (4-bromo-3-fluorobut-2-enyl) N-tert-butylcarbamate?
The InChIKey is JVTGWQQJVLWOFU-UHFFFAOYSA-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).
What are the key properties of (4-bromo-3-fluorobut-2-enyl) N-tert-butylcarbamate?
(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 (4-bromo-3-fluorobut-2-enyl) N-tert-butylcarbamate is sourced from PubChem (CID 90969933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).