tert-butyl N-(4-bromo-5-fluoro-2-methoxyphenyl)carbamate;carbamic acid

C13H18BrFN2O5 — CID 160872477

IUPACtert-butyl N-(4-bromo-5-fluoro-2-methoxyphenyl)carbamate;carbamic acid
SMILESCOc1cc(Br)c(F)cc1NC(=O)OC(C)(C)C.NC(=O)O
InChIInChI=1S/C12H15BrFNO3.CH3NO2/c1-12(2,3)18-11(16)15-9-6-8(14)7(13)5-10(9)17-4;2-1(3)4/h5-6H,1-4H3,(H,15,16);2H2,(H,3,4)
InChIKeySLXZKWWPMNUDBC-UHFFFAOYSA-N
MW381.20 g/mol
LogP3.57
Rot. Bonds2

About tert-butyl N-(4-bromo-5-fluoro-2-methoxyphenyl)carbamate;carbamic acid

tert-butyl N-(4-bromo-5-fluoro-2-methoxyphenyl)carbamate;carbamic acid (PubChem CID 160872477) has the molecular formula C13H18BrFN2O5 and a molecular weight of 381.20 g/mol. Its IUPAC name is tert-butyl N-(4-bromo-5-fluoro-2-methoxyphenyl)carbamate;carbamic acid.

Molecular Properties

Compound Nametert-butyl N-(4-bromo-5-fluoro-2-methoxyphenyl)carbamate;carbamic acid
PubChem CID160872477
Molecular FormulaC13H18BrFN2O5
Molecular Weight381.20 g/mol
Exact Mass380.04
IUPAC Nametert-butyl N-(4-bromo-5-fluoro-2-methoxyphenyl)carbamate;carbamic acid
SMILESCOc1cc(Br)c(F)cc1NC(=O)OC(C)(C)C.NC(=O)O
InChIInChI=1S/C12H15BrFNO3.CH3NO2/c1-12(2,3)18-11(16)15-9-6-8(14)7(13)5-10(9)17-4;2-1(3)4/h5-6H,1-4H3,(H,15,16);2H2,(H,3,4)
InChIKeySLXZKWWPMNUDBC-UHFFFAOYSA-N
XLogP3.57
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 45356710
tert-butyl N-(2-fluoro-4-hydroxy-5-methoxyphenyl)carbamate
CID 133080787
tert-butyl N-[5-bromo-4-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate
CID 163399058
tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane
CID 144536105
tert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate
CID 69110389
tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate
CID 169077590
2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 122204937
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-(5-hydroxy-2-methoxyphenyl)carbamate
CID 152536591
tert-butyl N-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]carbamate
CID 91756947
tert-butyl N-[5-(2-aminoethyl)-2-methoxyphenyl]carbamate
CID 117420116

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-bromo-5-fluoro-2-methoxyphenyl)carbamate;carbamic acid?
The IUPAC name of tert-butyl N-(4-bromo-5-fluoro-2-methoxyphenyl)carbamate;carbamic acid (CID 160872477) is tert-butyl N-(4-bromo-5-fluoro-2-methoxyphenyl)carbamate;carbamic acid.
What is the SMILES notation for tert-butyl N-(4-bromo-5-fluoro-2-methoxyphenyl)carbamate;carbamic acid?
The canonical SMILES for tert-butyl N-(4-bromo-5-fluoro-2-methoxyphenyl)carbamate;carbamic acid is COc1cc(Br)c(F)cc1NC(=O)OC(C)(C)C.NC(=O)O.
What is the InChIKey of tert-butyl N-(4-bromo-5-fluoro-2-methoxyphenyl)carbamate;carbamic acid?
The InChIKey is SLXZKWWPMNUDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3.CH3NO2/c1-12(2,3)18-11(16)15-9-6-8(14)7(13)5-10(9)17-4;2-1(3)4/h5-6H,1-4H3,(H,15,16);2H2,(H,3,4).
What are the key properties of tert-butyl N-(4-bromo-5-fluoro-2-methoxyphenyl)carbamate;carbamic acid?
tert-butyl N-(4-bromo-5-fluoro-2-methoxyphenyl)carbamate;carbamic acid has a molecular weight of 381.20 g/mol, XLogP of 3.57, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-bromo-5-fluoro-2-methoxyphenyl)carbamate;carbamic acid is sourced from PubChem (CID 160872477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).