tert-butyl N-[2-(3-bromo-2-fluorophenyl)-2-(methylamino)ethyl]carbamate

C14H20BrFN2O2 — CID 170911507

IUPACtert-butyl N-[2-(3-bromo-2-fluorophenyl)-2-(methylamino)ethyl]carbamate
SMILESCNC(CNC(=O)OC(C)(C)C)c1cccc(Br)c1F
InChIInChI=1S/C14H20BrFN2O2/c1-14(2,3)20-13(19)18-8-11(17-4)9-6-5-7-10(15)12(9)16/h5-7,11,17H,8H2,1-4H3,(H,18,19)
InChIKeyLWYGBOIEICUDIR-UHFFFAOYSA-N
MW347.23 g/mol
LogP3.37
Rot. Bonds4

About tert-butyl N-[2-(3-bromo-2-fluorophenyl)-2-(methylamino)ethyl]carbamate

tert-butyl N-[2-(3-bromo-2-fluorophenyl)-2-(methylamino)ethyl]carbamate (PubChem CID 170911507) has the molecular formula C14H20BrFN2O2 and a molecular weight of 347.23 g/mol. Its IUPAC name is tert-butyl N-[2-(3-bromo-2-fluorophenyl)-2-(methylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-bromo-2-fluorophenyl)-2-(methylamino)ethyl]carbamate
PubChem CID170911507
Molecular FormulaC14H20BrFN2O2
Molecular Weight347.23 g/mol
Exact Mass346.07
IUPAC Nametert-butyl N-[2-(3-bromo-2-fluorophenyl)-2-(methylamino)ethyl]carbamate
SMILESCNC(CNC(=O)OC(C)(C)C)c1cccc(Br)c1F
InChIInChI=1S/C14H20BrFN2O2/c1-14(2,3)20-13(19)18-8-11(17-4)9-6-5-7-10(15)12(9)16/h5-7,11,17H,8H2,1-4H3,(H,18,19)
InChIKeyLWYGBOIEICUDIR-UHFFFAOYSA-N
XLogP3.37
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Bromo-N-(tert-butoxycarbonyl)benzylamine
CID 7018300
tert-butyl N-[(4-bromophenyl)methyl]carbamate
CID 12453839
tert-Butyl 3-bromobenzylcarbamate
CID 11033439
tert-butyl N-(1-(4-bromophenyl)ethyl)carbamate
CID 11983730
tert-butyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 15675183
tert-butyl N-(2-amino-1-phenylethyl)carbamate
CID 16740609
tert-butyl N-[2-(2-bromophenyl)ethyl]carbamate
CID 19433413
Methyl (3-bromobenzyl)carbamate
CID 12090302
tert-butyl N-[2-amino-1-(2,4-difluorophenyl)ethyl]carbamate
CID 24688788
tert-butyl N-(2-amino-2-phenylethyl)carbamate
CID 2771847
[2-(4-Bromo-phenyl)ethyl]-carbamic acid tert-butyl ester
CID 14221818
tert-butyl N-(2-amino-2-(2-fluorophenyl)ethyl)carbamate
CID 16244616

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-bromo-2-fluorophenyl)-2-(methylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-bromo-2-fluorophenyl)-2-(methylamino)ethyl]carbamate (CID 170911507) is tert-butyl N-[2-(3-bromo-2-fluorophenyl)-2-(methylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-bromo-2-fluorophenyl)-2-(methylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-bromo-2-fluorophenyl)-2-(methylamino)ethyl]carbamate is CNC(CNC(=O)OC(C)(C)C)c1cccc(Br)c1F.
What is the InChIKey of tert-butyl N-[2-(3-bromo-2-fluorophenyl)-2-(methylamino)ethyl]carbamate?
The InChIKey is LWYGBOIEICUDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O2/c1-14(2,3)20-13(19)18-8-11(17-4)9-6-5-7-10(15)12(9)16/h5-7,11,17H,8H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[2-(3-bromo-2-fluorophenyl)-2-(methylamino)ethyl]carbamate?
tert-butyl N-[2-(3-bromo-2-fluorophenyl)-2-(methylamino)ethyl]carbamate has a molecular weight of 347.23 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-bromo-2-fluorophenyl)-2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 170911507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).