tert-butyl N-[2-[bromo(difluoro)methyl]but-3-enyl]carbamate

C10H16BrF2NO2 — CID 156778586

IUPACtert-butyl N-[2-[bromo(difluoro)methyl]but-3-enyl]carbamate
SMILESC=CC(CNC(=O)OC(C)(C)C)C(F)(F)Br
InChIInChI=1S/C10H16BrF2NO2/c1-5-7(10(11,12)13)6-14-8(15)16-9(2,3)4/h5,7H,1,6H2,2-4H3,(H,14,15)
InChIKeyFSQSJNNIFNXWIV-UHFFFAOYSA-N
MW300.14 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl N-[2-[bromo(difluoro)methyl]but-3-enyl]carbamate

tert-butyl N-[2-[bromo(difluoro)methyl]but-3-enyl]carbamate (PubChem CID 156778586) has the molecular formula C10H16BrF2NO2 and a molecular weight of 300.14 g/mol. Its IUPAC name is tert-butyl N-[2-[bromo(difluoro)methyl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[bromo(difluoro)methyl]but-3-enyl]carbamate
PubChem CID156778586
Molecular FormulaC10H16BrF2NO2
Molecular Weight300.14 g/mol
Exact Mass299.03
IUPAC Nametert-butyl N-[2-[bromo(difluoro)methyl]but-3-enyl]carbamate
SMILESC=CC(CNC(=O)OC(C)(C)C)C(F)(F)Br
InChIInChI=1S/C10H16BrF2NO2/c1-5-7(10(11,12)13)6-14-8(15)16-9(2,3)4/h5,7H,1,6H2,2-4H3,(H,14,15)
InChIKeyFSQSJNNIFNXWIV-UHFFFAOYSA-N
XLogP3.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[(2S)-2-hydroxybutyl]carbamate
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tert-butyl N-[(2R)-3-bromo-2-methylpropyl]carbamate
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CID 19791000
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tert-butyl N-(bromomethyl)carbamate
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tert-butyl N-[(2R)-2-aminopropyl]carbamate
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CID 15186009

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[bromo(difluoro)methyl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[2-[bromo(difluoro)methyl]but-3-enyl]carbamate (CID 156778586) is tert-butyl N-[2-[bromo(difluoro)methyl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[bromo(difluoro)methyl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[bromo(difluoro)methyl]but-3-enyl]carbamate is C=CC(CNC(=O)OC(C)(C)C)C(F)(F)Br.
What is the InChIKey of tert-butyl N-[2-[bromo(difluoro)methyl]but-3-enyl]carbamate?
The InChIKey is FSQSJNNIFNXWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrF2NO2/c1-5-7(10(11,12)13)6-14-8(15)16-9(2,3)4/h5,7H,1,6H2,2-4H3,(H,14,15).
What are the key properties of tert-butyl N-[2-[bromo(difluoro)methyl]but-3-enyl]carbamate?
tert-butyl N-[2-[bromo(difluoro)methyl]but-3-enyl]carbamate has a molecular weight of 300.14 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[bromo(difluoro)methyl]but-3-enyl]carbamate is sourced from PubChem (CID 156778586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).