tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate

C12H13BrFNO3 — CID 163399231

IUPACtert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Br)c(F)cc1C=O
InChIInChI=1S/C12H13BrFNO3/c1-12(2,3)18-11(17)15-10-5-8(13)9(14)4-7(10)6-16/h4-6H,1-3H3,(H,15,17)
InChIKeyCAZMNCGFYXSRSJ-UHFFFAOYSA-N
MW318.14 g/mol
LogP3.75
Rot. Bonds2

About tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate

tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate (PubChem CID 163399231) has the molecular formula C12H13BrFNO3 and a molecular weight of 318.14 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
PubChem CID163399231
Molecular FormulaC12H13BrFNO3
Molecular Weight318.14 g/mol
Exact Mass317.01
IUPAC Nametert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Br)c(F)cc1C=O
InChIInChI=1S/C12H13BrFNO3/c1-12(2,3)18-11(17)15-10-5-8(13)9(14)4-7(10)6-16/h4-6H,1-3H3,(H,15,17)
InChIKeyCAZMNCGFYXSRSJ-UHFFFAOYSA-N
XLogP3.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
CID 84805525
tert-butyl N-(6-bromo-4-formyl-3-pyridinyl)carbamate
CID 130115138
tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate
CID 84810121
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
tert-butyl N-(3-fluoro-5-formyl-2,4-dihydroxyphenyl)carbamate
CID 84809356
tert-butyl N-(2-fluoro-5-formyl-3,4-dihydroxyphenyl)carbamate
CID 84809357
tert-butyl N-[5-bromo-4-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate
CID 163399058
tert-butyl N-(4-bromo-5-fluoro-2-methoxyphenyl)carbamate;carbamic acid
CID 160872477
tert-butyl N-[2-(aminomethyl)-5-fluoro-4-formylphenyl]carbamate
CID 143773952
tert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate
CID 69110389
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate
CID 169077590

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate?
The IUPAC name of tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate (CID 163399231) is tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate is CC(C)(C)OC(=O)Nc1cc(Br)c(F)cc1C=O.
What is the InChIKey of tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate?
The InChIKey is CAZMNCGFYXSRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3/c1-12(2,3)18-11(17)15-10-5-8(13)9(14)4-7(10)6-16/h4-6H,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate?
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate has a molecular weight of 318.14 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate is sourced from PubChem (CID 163399231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).