tert-butyl N-[2-(2-bromo-5-fluorophenyl)ethyl]-N-methylcarbamate

C14H19BrFNO2 — CID 69025407

IUPACtert-butyl N-[2-(2-bromo-5-fluorophenyl)ethyl]-N-methylcarbamate
SMILESCN(CCc1cc(F)ccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19BrFNO2/c1-14(2,3)19-13(18)17(4)8-7-10-9-11(16)5-6-12(10)15/h5-6,9H,7-8H2,1-4H3
InChIKeyYRZIELGROWSIJY-UHFFFAOYSA-N
MW332.21 g/mol
LogP4.00
Rot. Bonds3

About tert-butyl N-[2-(2-bromo-5-fluorophenyl)ethyl]-N-methylcarbamate

tert-butyl N-[2-(2-bromo-5-fluorophenyl)ethyl]-N-methylcarbamate (PubChem CID 69025407) has the molecular formula C14H19BrFNO2 and a molecular weight of 332.21 g/mol. Its IUPAC name is tert-butyl N-[2-(2-bromo-5-fluorophenyl)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-bromo-5-fluorophenyl)ethyl]-N-methylcarbamate
PubChem CID69025407
Molecular FormulaC14H19BrFNO2
Molecular Weight332.21 g/mol
Exact Mass331.06
IUPAC Nametert-butyl N-[2-(2-bromo-5-fluorophenyl)ethyl]-N-methylcarbamate
SMILESCN(CCc1cc(F)ccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19BrFNO2/c1-14(2,3)19-13(18)17(4)8-7-10-9-11(16)5-6-12(10)15/h5-6,9H,7-8H2,1-4H3
InChIKeyYRZIELGROWSIJY-UHFFFAOYSA-N
XLogP4.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-bromo-5-fluorophenyl)ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(2-bromo-5-fluorophenyl)ethyl]-N-methylcarbamate (CID 69025407) is tert-butyl N-[2-(2-bromo-5-fluorophenyl)ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(2-bromo-5-fluorophenyl)ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(2-bromo-5-fluorophenyl)ethyl]-N-methylcarbamate is CN(CCc1cc(F)ccc1Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(2-bromo-5-fluorophenyl)ethyl]-N-methylcarbamate?
The InChIKey is YRZIELGROWSIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO2/c1-14(2,3)19-13(18)17(4)8-7-10-9-11(16)5-6-12(10)15/h5-6,9H,7-8H2,1-4H3.
What are the key properties of tert-butyl N-[2-(2-bromo-5-fluorophenyl)ethyl]-N-methylcarbamate?
tert-butyl N-[2-(2-bromo-5-fluorophenyl)ethyl]-N-methylcarbamate has a molecular weight of 332.21 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-bromo-5-fluorophenyl)ethyl]-N-methylcarbamate is sourced from PubChem (CID 69025407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).