tert-butyl N-[(3-bromo-6-fluoro-2-hydroxyphenyl)methyl]carbamate

C12H15BrFNO3 — CID 168975474

IUPACtert-butyl N-[(3-bromo-6-fluoro-2-hydroxyphenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1c(F)ccc(Br)c1O
InChIInChI=1S/C12H15BrFNO3/c1-12(2,3)18-11(17)15-6-7-9(14)5-4-8(13)10(7)16/h4-5,16H,6H2,1-3H3,(H,15,17)
InChIKeyZJQBNEXORXRBFC-UHFFFAOYSA-N
MW320.16 g/mol
LogP3.32
Rot. Bonds2

About tert-butyl N-[(3-bromo-6-fluoro-2-hydroxyphenyl)methyl]carbamate

tert-butyl N-[(3-bromo-6-fluoro-2-hydroxyphenyl)methyl]carbamate (PubChem CID 168975474) has the molecular formula C12H15BrFNO3 and a molecular weight of 320.16 g/mol. Its IUPAC name is tert-butyl N-[(3-bromo-6-fluoro-2-hydroxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-bromo-6-fluoro-2-hydroxyphenyl)methyl]carbamate
PubChem CID168975474
Molecular FormulaC12H15BrFNO3
Molecular Weight320.16 g/mol
Exact Mass319.02
IUPAC Nametert-butyl N-[(3-bromo-6-fluoro-2-hydroxyphenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1c(F)ccc(Br)c1O
InChIInChI=1S/C12H15BrFNO3/c1-12(2,3)18-11(17)15-6-7-9(14)5-4-8(13)10(7)16/h4-5,16H,6H2,1-3H3,(H,15,17)
InChIKeyZJQBNEXORXRBFC-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-bromo-6-fluoro-2-hydroxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-bromo-6-fluoro-2-hydroxyphenyl)methyl]carbamate (CID 168975474) is tert-butyl N-[(3-bromo-6-fluoro-2-hydroxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-bromo-6-fluoro-2-hydroxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-bromo-6-fluoro-2-hydroxyphenyl)methyl]carbamate is CC(C)(C)OC(=O)NCc1c(F)ccc(Br)c1O.
What is the InChIKey of tert-butyl N-[(3-bromo-6-fluoro-2-hydroxyphenyl)methyl]carbamate?
The InChIKey is ZJQBNEXORXRBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3/c1-12(2,3)18-11(17)15-6-7-9(14)5-4-8(13)10(7)16/h4-5,16H,6H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[(3-bromo-6-fluoro-2-hydroxyphenyl)methyl]carbamate?
tert-butyl N-[(3-bromo-6-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-[(3-bromo-6-fluoro-2-hydroxyphenyl)methyl]carbamate is sourced from PubChem (CID 168975474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).