tert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate

C10H12ClFN2O2 — CID 86656040

IUPACtert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc(Cl)c(F)c1
InChIInChI=1S/C10H12ClFN2O2/c1-10(2,3)16-9(15)14-6-4-7(12)8(11)13-5-6/h4-5H,1-3H3,(H,14,15)
InChIKeyASILCVIXVSXXBJ-UHFFFAOYSA-N
MW246.67 g/mol
LogP3.22
Rot. Bonds1

About tert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate

tert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate (PubChem CID 86656040) has the molecular formula C10H12ClFN2O2 and a molecular weight of 246.67 g/mol. Its IUPAC name is tert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate
PubChem CID86656040
Molecular FormulaC10H12ClFN2O2
Molecular Weight246.67 g/mol
Exact Mass246.06
IUPAC Nametert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc(Cl)c(F)c1
InChIInChI=1S/C10H12ClFN2O2/c1-10(2,3)16-9(15)14-6-4-7(12)8(11)13-5-6/h4-5H,1-3H3,(H,14,15)
InChIKeyASILCVIXVSXXBJ-UHFFFAOYSA-N
XLogP3.22
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.67
LogP ≤ 53.22
H-Bond Donors ≤ 51
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-chloro-5-fluoro-3-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate (CID 86656040) is tert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate is CC(C)(C)OC(=O)Nc1cnc(Cl)c(F)c1.
What is the InChIKey of tert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate?
The InChIKey is ASILCVIXVSXXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFN2O2/c1-10(2,3)16-9(15)14-6-4-7(12)8(11)13-5-6/h4-5H,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate?
tert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate has a molecular weight of 246.67 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate is sourced from PubChem (CID 86656040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).