tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate

C12H14BrF2NO2 — CID 169077590

IUPACtert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate
SMILESCc1c(Br)cc(NC(=O)OC(C)(C)C)c(F)c1F
InChIInChI=1S/C12H14BrF2NO2/c1-6-7(13)5-8(10(15)9(6)14)16-11(17)18-12(2,3)4/h5H,1-4H3,(H,16,17)
InChIKeyOWZZHEBPNUPFBX-UHFFFAOYSA-N
MW322.15 g/mol
LogP4.38
Rot. Bonds1

About tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate

tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate (PubChem CID 169077590) has the molecular formula C12H14BrF2NO2 and a molecular weight of 322.15 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate
PubChem CID169077590
Molecular FormulaC12H14BrF2NO2
Molecular Weight322.15 g/mol
Exact Mass321.02
IUPAC Nametert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate
SMILESCc1c(Br)cc(NC(=O)OC(C)(C)C)c(F)c1F
InChIInChI=1S/C12H14BrF2NO2/c1-6-7(13)5-8(10(15)9(6)14)16-11(17)18-12(2,3)4/h5H,1-4H3,(H,16,17)
InChIKeyOWZZHEBPNUPFBX-UHFFFAOYSA-N
XLogP4.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 54.38
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-(2,3,5-trifluoro-4-methylphenyl)carbamate
CID 170026832
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
tert-butyl N-(2-amino-4-bromo-3-fluorophenyl)carbamate
CID 142620655
tert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate
CID 69110389
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]carbamate
CID 91756947
3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 130755266
tert-butyl N-(2-fluoro-5-formyl-3,4-dihydroxyphenyl)carbamate
CID 84809357
tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate
CID 167736245
tert-butyl N-[2,3-difluoro-5-(2-hydroxypropan-2-yl)phenyl]carbamate
CID 117113919
tert-butyl N-(2,3-difluoro-5-methoxyphenyl)carbamate
CID 67813213
3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 165144923

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate?
The IUPAC name of tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate (CID 169077590) is tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate is Cc1c(Br)cc(NC(=O)OC(C)(C)C)c(F)c1F.
What is the InChIKey of tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate?
The InChIKey is OWZZHEBPNUPFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO2/c1-6-7(13)5-8(10(15)9(6)14)16-11(17)18-12(2,3)4/h5H,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate?
tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate has a molecular weight of 322.15 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate is sourced from PubChem (CID 169077590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).