tert-butyl N-[3-bromo-2-[(2-fluorophenyl)methoxy]-2-methylpropyl]carbamate

C16H23BrFNO3 — CID 104969698

IUPACtert-butyl N-[3-bromo-2-[(2-fluorophenyl)methoxy]-2-methylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(CBr)OCc1ccccc1F
InChIInChI=1S/C16H23BrFNO3/c1-15(2,3)22-14(20)19-11-16(4,10-17)21-9-12-7-5-6-8-13(12)18/h5-8H,9-11H2,1-4H3,(H,19,20)
InChIKeyDKKHSEFZAWXIDK-UHFFFAOYSA-N
MW376.27 g/mol
LogP4.02
Rot. Bonds6

About tert-butyl N-[3-bromo-2-[(2-fluorophenyl)methoxy]-2-methylpropyl]carbamate

tert-butyl N-[3-bromo-2-[(2-fluorophenyl)methoxy]-2-methylpropyl]carbamate (PubChem CID 104969698) has the molecular formula C16H23BrFNO3 and a molecular weight of 376.27 g/mol. Its IUPAC name is tert-butyl N-[3-bromo-2-[(2-fluorophenyl)methoxy]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-bromo-2-[(2-fluorophenyl)methoxy]-2-methylpropyl]carbamate
PubChem CID104969698
Molecular FormulaC16H23BrFNO3
Molecular Weight376.27 g/mol
Exact Mass375.08
IUPAC Nametert-butyl N-[3-bromo-2-[(2-fluorophenyl)methoxy]-2-methylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(CBr)OCc1ccccc1F
InChIInChI=1S/C16H23BrFNO3/c1-15(2,3)22-14(20)19-11-16(4,10-17)21-9-12-7-5-6-8-13(12)18/h5-8H,9-11H2,1-4H3,(H,19,20)
InChIKeyDKKHSEFZAWXIDK-UHFFFAOYSA-N
XLogP4.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(2-fluorophenyl)methyl]-2-methyl-3-oxopropyl]carbamate
CID 84730984
tert-butyl N-[2-cyclopropyl-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]carbamate
CID 106506656
tert-butyl N-[2-[3-[[2-(2-fluorophenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918808
tert-butyl N-[3-bromo-2-methyl-2-(2-methylpropoxy)propyl]carbamate
CID 114772777
tert-butyl N-[3-bromo-2-[(2-tert-butylcyclopropyl)methoxy]-2-methylpropyl]carbamate
CID 165489760
tert-butyl N-[3-bromo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate
CID 114774784
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
tert-butyl N-[(2R,4R)-4-[2-(2-fluorophenyl)ethylamino]pentan-2-yl]carbamate
CID 97253959
tert-butyl N-[2-[(2-fluorophenyl)methyl-methylsulfonylamino]ethyl]carbamate
CID 113066925
tert-butyl N-[2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanylethyl]carbamate
CID 84557447
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
tert-butyl N-[3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111361096

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-bromo-2-[(2-fluorophenyl)methoxy]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[3-bromo-2-[(2-fluorophenyl)methoxy]-2-methylpropyl]carbamate (CID 104969698) is tert-butyl N-[3-bromo-2-[(2-fluorophenyl)methoxy]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-bromo-2-[(2-fluorophenyl)methoxy]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-bromo-2-[(2-fluorophenyl)methoxy]-2-methylpropyl]carbamate is CC(C)(C)OC(=O)NCC(C)(CBr)OCc1ccccc1F.
What is the InChIKey of tert-butyl N-[3-bromo-2-[(2-fluorophenyl)methoxy]-2-methylpropyl]carbamate?
The InChIKey is DKKHSEFZAWXIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFNO3/c1-15(2,3)22-14(20)19-11-16(4,10-17)21-9-12-7-5-6-8-13(12)18/h5-8H,9-11H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[3-bromo-2-[(2-fluorophenyl)methoxy]-2-methylpropyl]carbamate?
tert-butyl N-[3-bromo-2-[(2-fluorophenyl)methoxy]-2-methylpropyl]carbamate has a molecular weight of 376.27 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-bromo-2-[(2-fluorophenyl)methoxy]-2-methylpropyl]carbamate is sourced from PubChem (CID 104969698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).