benzyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate

C11H12BrF2NO2 — CID 130581201

IUPACbenzyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate
SMILESCN(CC(F)(F)Br)C(=O)OCc1ccccc1
InChIInChI=1S/C11H12BrF2NO2/c1-15(8-11(12,13)14)10(16)17-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyUQXPSIHIVXFILE-UHFFFAOYSA-N
MW308.12 g/mol
LogP3.24
Rot. Bonds4

About benzyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate

benzyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate (PubChem CID 130581201) has the molecular formula C11H12BrF2NO2 and a molecular weight of 308.12 g/mol. Its IUPAC name is benzyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate
PubChem CID130581201
Molecular FormulaC11H12BrF2NO2
Molecular Weight308.12 g/mol
Exact Mass307.00
IUPAC Namebenzyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate
SMILESCN(CC(F)(F)Br)C(=O)OCc1ccccc1
InChIInChI=1S/C11H12BrF2NO2/c1-15(8-11(12,13)14)10(16)17-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyUQXPSIHIVXFILE-UHFFFAOYSA-N
XLogP3.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 53.24
H-Bond Donors ≤ 50
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 benzyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate?
The IUPAC name of benzyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate (CID 130581201) is benzyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate.
What is the SMILES notation for benzyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate?
The canonical SMILES for benzyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate is CN(CC(F)(F)Br)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate?
The InChIKey is UQXPSIHIVXFILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NO2/c1-15(8-11(12,13)14)10(16)17-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of benzyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate?
benzyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate has a molecular weight of 308.12 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate is sourced from PubChem (CID 130581201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).