benzyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate

C13H10ClFN2O2 — CID 126455340

IUPACbenzyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate
SMILESO=C(Nc1cnc(Cl)c(F)c1)OCc1ccccc1
InChIInChI=1S/C13H10ClFN2O2/c14-12-11(15)6-10(7-16-12)17-13(18)19-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18)
InChIKeyHCSUEMZPUOHTLP-UHFFFAOYSA-N
MW280.69 g/mol
LogP3.62
Rot. Bonds3

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

benzyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate (PubChem CID 126455340) has the molecular formula C13H10ClFN2O2 and a molecular weight of 280.69 g/mol. Its IUPAC name is benzyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate
PubChem CID126455340
Molecular FormulaC13H10ClFN2O2
Molecular Weight280.69 g/mol
Exact Mass280.04
IUPAC Namebenzyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate
SMILESO=C(Nc1cnc(Cl)c(F)c1)OCc1ccccc1
InChIInChI=1S/C13H10ClFN2O2/c14-12-11(15)6-10(7-16-12)17-13(18)19-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18)
InChIKeyHCSUEMZPUOHTLP-UHFFFAOYSA-N
XLogP3.62
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate?
The IUPAC name of benzyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate (CID 126455340) is benzyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate.
What is the SMILES notation for benzyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate?
The canonical SMILES for benzyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate is O=C(Nc1cnc(Cl)c(F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate?
The InChIKey is HCSUEMZPUOHTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2/c14-12-11(15)6-10(7-16-12)17-13(18)19-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18).
What are the key properties of benzyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate?
benzyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate has a molecular weight of 280.69 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(6-chloro-5-fluoro-3-pyridinyl)carbamate is sourced from PubChem (CID 126455340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).