tert-butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-propylcarbamate

C15H21BrFNO2 — CID 142384172

IUPACtert-butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-propylcarbamate
SMILESCCCN(Cc1ccc(Br)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21BrFNO2/c1-5-8-18(14(19)20-15(2,3)4)10-11-6-7-12(16)13(17)9-11/h6-7,9H,5,8,10H2,1-4H3
InChIKeyZEJSCLBQZQOFCA-UHFFFAOYSA-N
MW346.24 g/mol
LogP4.74
Rot. Bonds4

About tert-butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-propylcarbamate

tert-butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-propylcarbamate (PubChem CID 142384172) has the molecular formula C15H21BrFNO2 and a molecular weight of 346.24 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-propylcarbamate
PubChem CID142384172
Molecular FormulaC15H21BrFNO2
Molecular Weight346.24 g/mol
Exact Mass345.07
IUPAC Nametert-butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-propylcarbamate
SMILESCCCN(Cc1ccc(Br)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21BrFNO2/c1-5-8-18(14(19)20-15(2,3)4)10-11-6-7-12(16)13(17)9-11/h6-7,9H,5,8,10H2,1-4H3
InChIKeyZEJSCLBQZQOFCA-UHFFFAOYSA-N
XLogP4.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-propylcarbamate (CID 142384172) is tert-butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-propylcarbamate is CCCN(Cc1ccc(Br)c(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-propylcarbamate?
The InChIKey is ZEJSCLBQZQOFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO2/c1-5-8-18(14(19)20-15(2,3)4)10-11-6-7-12(16)13(17)9-11/h6-7,9H,5,8,10H2,1-4H3.
What are the key properties of tert-butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-propylcarbamate?
tert-butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-propylcarbamate has a molecular weight of 346.24 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-propylcarbamate is sourced from PubChem (CID 142384172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).