tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-(oxolan-3-yl)carbamate

C16H21BrFNO3 — CID 165413612

IUPACtert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-(oxolan-3-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1c(F)cccc1Br)C1CCOC1
InChIInChI=1S/C16H21BrFNO3/c1-16(2,3)22-15(20)19(11-7-8-21-10-11)9-12-13(17)5-4-6-14(12)18/h4-6,11H,7-10H2,1-3H3
InChIKeyGTEMOVOZKJHPFX-UHFFFAOYSA-N
MW374.25 g/mol
LogP4.11
Rot. Bonds3

About tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-(oxolan-3-yl)carbamate

tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-(oxolan-3-yl)carbamate (PubChem CID 165413612) has the molecular formula C16H21BrFNO3 and a molecular weight of 374.25 g/mol. Its IUPAC name is tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-(oxolan-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-(oxolan-3-yl)carbamate
PubChem CID165413612
Molecular FormulaC16H21BrFNO3
Molecular Weight374.25 g/mol
Exact Mass373.07
IUPAC Nametert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-(oxolan-3-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1c(F)cccc1Br)C1CCOC1
InChIInChI=1S/C16H21BrFNO3/c1-16(2,3)22-15(20)19(11-7-8-21-10-11)9-12-13(17)5-4-6-14(12)18/h4-6,11H,7-10H2,1-3H3
InChIKeyGTEMOVOZKJHPFX-UHFFFAOYSA-N
XLogP4.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-(oxolan-3-yl)carbamate?
The IUPAC name of tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-(oxolan-3-yl)carbamate (CID 165413612) is tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-(oxolan-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-(oxolan-3-yl)carbamate?
The canonical SMILES for tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-(oxolan-3-yl)carbamate is CC(C)(C)OC(=O)N(Cc1c(F)cccc1Br)C1CCOC1.
What is the InChIKey of tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-(oxolan-3-yl)carbamate?
The InChIKey is GTEMOVOZKJHPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO3/c1-16(2,3)22-15(20)19(11-7-8-21-10-11)9-12-13(17)5-4-6-14(12)18/h4-6,11H,7-10H2,1-3H3.
What are the key properties of tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-(oxolan-3-yl)carbamate?
tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-(oxolan-3-yl)carbamate has a molecular weight of 374.25 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-(oxolan-3-yl)carbamate is sourced from PubChem (CID 165413612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).