tert-butyl N-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]carbamate

C12H15BrFNO3 — CID 167724582

IUPACtert-butyl N-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(Br)cc(F)c1O
InChIInChI=1S/C12H15BrFNO3/c1-12(2,3)18-11(17)15-6-7-4-8(13)5-9(14)10(7)16/h4-5,16H,6H2,1-3H3,(H,15,17)
InChIKeyWWDWHOHNBMZGGC-UHFFFAOYSA-N
MW320.16 g/mol
LogP3.32
Rot. Bonds2

About tert-butyl N-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]carbamate

tert-butyl N-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]carbamate (PubChem CID 167724582) has the molecular formula C12H15BrFNO3 and a molecular weight of 320.16 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]carbamate
PubChem CID167724582
Molecular FormulaC12H15BrFNO3
Molecular Weight320.16 g/mol
Exact Mass319.02
IUPAC Nametert-butyl N-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(Br)cc(F)c1O
InChIInChI=1S/C12H15BrFNO3/c1-12(2,3)18-11(17)15-6-7-4-8(13)5-9(14)10(7)16/h4-5,16H,6H2,1-3H3,(H,15,17)
InChIKeyWWDWHOHNBMZGGC-UHFFFAOYSA-N
XLogP3.32
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
CID 159358876
tert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate
CID 169468584
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]carbamate
CID 53349637
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
tert-butyl N-[[5-(dimethoxymethyl)-2-fluorophenyl]methyl]carbamate
CID 20777475
2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 83410744
tert-butyl N-[[6-bromo-1-(2,2-dimethylpropanoyl)-5-fluoroindol-3-yl]methyl]carbamate
CID 169304651
tert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 107738048
tert-butyl 2-(4-bromo-2,6-difluoroanilino)acetate
CID 65467828

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]carbamate (CID 167724582) is tert-butyl N-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(Br)cc(F)c1O.
What is the InChIKey of tert-butyl N-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]carbamate?
The InChIKey is WWDWHOHNBMZGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3/c1-12(2,3)18-11(17)15-6-7-4-8(13)5-9(14)10(7)16/h4-5,16H,6H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]carbamate?
tert-butyl N-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]carbamate has a molecular weight of 320.16 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]carbamate is sourced from PubChem (CID 167724582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).