tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamate

C14H19BrFNO2 — CID 123231096

IUPACtert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamate
SMILESCCN(Cc1cc(F)ccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19BrFNO2/c1-5-17(13(18)19-14(2,3)4)9-10-8-11(16)6-7-12(10)15/h6-8H,5,9H2,1-4H3
InChIKeyZKVGOESXQXEUOA-UHFFFAOYSA-N
MW332.21 g/mol
LogP4.35
Rot. Bonds3

About tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamate

tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamate (PubChem CID 123231096) has the molecular formula C14H19BrFNO2 and a molecular weight of 332.21 g/mol. Its IUPAC name is tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamate
PubChem CID123231096
Molecular FormulaC14H19BrFNO2
Molecular Weight332.21 g/mol
Exact Mass331.06
IUPAC Nametert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamate
SMILESCCN(Cc1cc(F)ccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19BrFNO2/c1-5-17(13(18)19-14(2,3)4)9-10-8-11(16)6-7-12(10)15/h6-8H,5,9H2,1-4H3
InChIKeyZKVGOESXQXEUOA-UHFFFAOYSA-N
XLogP4.35
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 ≤ 54.35
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-bromo-5-fluorophenyl)methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamate (CID 123231096) is tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamate is CCN(Cc1cc(F)ccc1Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamate?
The InChIKey is ZKVGOESXQXEUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO2/c1-5-17(13(18)19-14(2,3)4)9-10-8-11(16)6-7-12(10)15/h6-8H,5,9H2,1-4H3.
What are the key properties of tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamate?
tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamate has a molecular weight of 332.21 g/mol, XLogP of 4.35, 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-bromo-5-fluorophenyl)methyl]-N-ethylcarbamate is sourced from PubChem (CID 123231096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).