tert-butyl N-(6-bromopyridine-2-carbonyl)-N-(4-fluorophenyl)carbamate

C17H16BrFN2O3 — CID 87473074

IUPACtert-butyl N-(6-bromopyridine-2-carbonyl)-N-(4-fluorophenyl)carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)c1cccc(Br)n1)c1ccc(F)cc1
InChIInChI=1S/C17H16BrFN2O3/c1-17(2,3)24-16(23)21(12-9-7-11(19)8-10-12)15(22)13-5-4-6-14(18)20-13/h4-10H,1-3H3
InChIKeyONISUMIUEFOBRE-UHFFFAOYSA-N
MW395.23 g/mol
LogP4.57
Rot. Bonds2

About tert-butyl N-(6-bromopyridine-2-carbonyl)-N-(4-fluorophenyl)carbamate

tert-butyl N-(6-bromopyridine-2-carbonyl)-N-(4-fluorophenyl)carbamate (PubChem CID 87473074) has the molecular formula C17H16BrFN2O3 and a molecular weight of 395.23 g/mol. Its IUPAC name is tert-butyl N-(6-bromopyridine-2-carbonyl)-N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-bromopyridine-2-carbonyl)-N-(4-fluorophenyl)carbamate
PubChem CID87473074
Molecular FormulaC17H16BrFN2O3
Molecular Weight395.23 g/mol
Exact Mass394.03
IUPAC Nametert-butyl N-(6-bromopyridine-2-carbonyl)-N-(4-fluorophenyl)carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)c1cccc(Br)n1)c1ccc(F)cc1
InChIInChI=1S/C17H16BrFN2O3/c1-17(2,3)24-16(23)21(12-9-7-11(19)8-10-12)15(22)13-5-4-6-14(18)20-13/h4-10H,1-3H3
InChIKeyONISUMIUEFOBRE-UHFFFAOYSA-N
XLogP4.57
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.23
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-bromopyridine-2-carbonyl)-N-(4-fluorophenyl)carbamate?
The IUPAC name of tert-butyl N-(6-bromopyridine-2-carbonyl)-N-(4-fluorophenyl)carbamate (CID 87473074) is tert-butyl N-(6-bromopyridine-2-carbonyl)-N-(4-fluorophenyl)carbamate.
What is the SMILES notation for tert-butyl N-(6-bromopyridine-2-carbonyl)-N-(4-fluorophenyl)carbamate?
The canonical SMILES for tert-butyl N-(6-bromopyridine-2-carbonyl)-N-(4-fluorophenyl)carbamate is CC(C)(C)OC(=O)N(C(=O)c1cccc(Br)n1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-(6-bromopyridine-2-carbonyl)-N-(4-fluorophenyl)carbamate?
The InChIKey is ONISUMIUEFOBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2O3/c1-17(2,3)24-16(23)21(12-9-7-11(19)8-10-12)15(22)13-5-4-6-14(18)20-13/h4-10H,1-3H3.
What are the key properties of tert-butyl N-(6-bromopyridine-2-carbonyl)-N-(4-fluorophenyl)carbamate?
tert-butyl N-(6-bromopyridine-2-carbonyl)-N-(4-fluorophenyl)carbamate has a molecular weight of 395.23 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-bromopyridine-2-carbonyl)-N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 87473074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).