tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate

C13H17BrFNO3 — CID 138986153

IUPACtert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFNO3/c1-13(2,3)19-12(17)16-6-7-18-11-8-9(14)4-5-10(11)15/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyPYTKXEHXYDVTIQ-UHFFFAOYSA-N
MW334.19 g/mol
LogP3.49
Rot. Bonds4

About tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate

tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate (PubChem CID 138986153) has the molecular formula C13H17BrFNO3 and a molecular weight of 334.19 g/mol. Its IUPAC name is tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
PubChem CID138986153
Molecular FormulaC13H17BrFNO3
Molecular Weight334.19 g/mol
Exact Mass333.04
IUPAC Nametert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFNO3/c1-13(2,3)19-12(17)16-6-7-18-11-8-9(14)4-5-10(11)15/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyPYTKXEHXYDVTIQ-UHFFFAOYSA-N
XLogP3.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
tert-butyl N-[2-(5-chloro-2-iodophenoxy)ethyl]carbamate
CID 175686847
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate
CID 162386642
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169468547
methyl 4-chloro-2-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 90008210
4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene
CID 114672544
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
tert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate
CID 103781125
3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid
CID 122623429

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate (CID 138986153) is tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1cc(Br)ccc1F.
What is the InChIKey of tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate?
The InChIKey is PYTKXEHXYDVTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO3/c1-13(2,3)19-12(17)16-6-7-18-11-8-9(14)4-5-10(11)15/h4-5,8H,6-7H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate?
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate has a molecular weight of 334.19 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate is sourced from PubChem (CID 138986153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).