tert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate

C11H12BrClFNO2 — CID 69110389

IUPACtert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)c(F)cc1Br
InChIInChI=1S/C11H12BrClFNO2/c1-11(2,3)17-10(16)15-9-5-7(13)8(14)4-6(9)12/h4-5H,1-3H3,(H,15,16)
InChIKeyUPHNIOKWYIXQPD-UHFFFAOYSA-N
MW324.58 g/mol
LogP4.59
Rot. Bonds1

About tert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate

tert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate (PubChem CID 69110389) has the molecular formula C11H12BrClFNO2 and a molecular weight of 324.58 g/mol. Its IUPAC name is tert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate
PubChem CID69110389
Molecular FormulaC11H12BrClFNO2
Molecular Weight324.58 g/mol
Exact Mass322.97
IUPAC Nametert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)c(F)cc1Br
InChIInChI=1S/C11H12BrClFNO2/c1-11(2,3)17-10(16)15-9-5-7(13)8(14)4-6(9)12/h4-5H,1-3H3,(H,15,16)
InChIKeyUPHNIOKWYIXQPD-UHFFFAOYSA-N
XLogP4.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.58
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
CID 131118705
tert-butyl N-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]carbamate
CID 91756947
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate
CID 130520747
tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate
CID 84810121
tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate
CID 162439866
tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate
CID 169077590
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-[5-bromo-4-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate
CID 163399058
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate
CID 167736245
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate?
The IUPAC name of tert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate (CID 69110389) is tert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate?
The canonical SMILES for tert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate is CC(C)(C)OC(=O)Nc1cc(Cl)c(F)cc1Br.
What is the InChIKey of tert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate?
The InChIKey is UPHNIOKWYIXQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClFNO2/c1-11(2,3)17-10(16)15-9-5-7(13)8(14)4-6(9)12/h4-5H,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate?
tert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate has a molecular weight of 324.58 g/mol, XLogP of 4.59, 1 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-5-chloro-4-fluorophenyl)carbamate is sourced from PubChem (CID 69110389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).