tert-butyl N-(6-bromo-3-pyridinyl)-N-(2-fluoroethyl)carbamate

C12H16BrFN2O2 — CID 118262464

IUPACtert-butyl N-(6-bromo-3-pyridinyl)-N-(2-fluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCF)c1ccc(Br)nc1
InChIInChI=1S/C12H16BrFN2O2/c1-12(2,3)18-11(17)16(7-6-14)9-4-5-10(13)15-8-9/h4-5,8H,6-7H2,1-3H3
InChIKeyVGWCRIPYGGKOBF-UHFFFAOYSA-N
MW319.17 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl N-(6-bromo-3-pyridinyl)-N-(2-fluoroethyl)carbamate

tert-butyl N-(6-bromo-3-pyridinyl)-N-(2-fluoroethyl)carbamate (PubChem CID 118262464) has the molecular formula C12H16BrFN2O2 and a molecular weight of 319.17 g/mol. Its IUPAC name is tert-butyl N-(6-bromo-3-pyridinyl)-N-(2-fluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-bromo-3-pyridinyl)-N-(2-fluoroethyl)carbamate
PubChem CID118262464
Molecular FormulaC12H16BrFN2O2
Molecular Weight319.17 g/mol
Exact Mass318.04
IUPAC Nametert-butyl N-(6-bromo-3-pyridinyl)-N-(2-fluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCF)c1ccc(Br)nc1
InChIInChI=1S/C12H16BrFN2O2/c1-12(2,3)18-11(17)16(7-6-14)9-4-5-10(13)15-8-9/h4-5,8H,6-7H2,1-3H3
InChIKeyVGWCRIPYGGKOBF-UHFFFAOYSA-N
XLogP3.56
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-3-pyridinyl)-N-(2-fluoroethyl)carbamate?
The IUPAC name of tert-butyl N-(6-bromo-3-pyridinyl)-N-(2-fluoroethyl)carbamate (CID 118262464) is tert-butyl N-(6-bromo-3-pyridinyl)-N-(2-fluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-(6-bromo-3-pyridinyl)-N-(2-fluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-(6-bromo-3-pyridinyl)-N-(2-fluoroethyl)carbamate is CC(C)(C)OC(=O)N(CCF)c1ccc(Br)nc1.
What is the InChIKey of tert-butyl N-(6-bromo-3-pyridinyl)-N-(2-fluoroethyl)carbamate?
The InChIKey is VGWCRIPYGGKOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2/c1-12(2,3)18-11(17)16(7-6-14)9-4-5-10(13)15-8-9/h4-5,8H,6-7H2,1-3H3.
What are the key properties of tert-butyl N-(6-bromo-3-pyridinyl)-N-(2-fluoroethyl)carbamate?
tert-butyl N-(6-bromo-3-pyridinyl)-N-(2-fluoroethyl)carbamate has a molecular weight of 319.17 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-bromo-3-pyridinyl)-N-(2-fluoroethyl)carbamate is sourced from PubChem (CID 118262464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).