tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]-N-methylcarbamate

C13H17BrFNO2 — CID 70649642

IUPACtert-butyl N-[(4-bromo-2-fluorophenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(Br)cc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H17BrFNO2/c1-13(2,3)18-12(17)16(4)8-9-5-6-10(14)7-11(9)15/h5-7H,8H2,1-4H3
InChIKeyYTNPKDWOJMMRJC-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.96
Rot. Bonds2

About tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]-N-methylcarbamate

tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]-N-methylcarbamate (PubChem CID 70649642) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-2-fluorophenyl)methyl]-N-methylcarbamate
PubChem CID70649642
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Nametert-butyl N-[(4-bromo-2-fluorophenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(Br)cc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H17BrFNO2/c1-13(2,3)18-12(17)16(4)8-9-5-6-10(14)7-11(9)15/h5-7H,8H2,1-4H3
InChIKeyYTNPKDWOJMMRJC-UHFFFAOYSA-N
XLogP3.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]-N-methylcarbamate (CID 70649642) is tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]-N-methylcarbamate is CN(Cc1ccc(Br)cc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]-N-methylcarbamate?
The InChIKey is YTNPKDWOJMMRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-13(2,3)18-12(17)16(4)8-9-5-6-10(14)7-11(9)15/h5-7H,8H2,1-4H3.
What are the key properties of tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]-N-methylcarbamate?
tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]-N-methylcarbamate has a molecular weight of 318.19 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]-N-methylcarbamate is sourced from PubChem (CID 70649642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).