[2-fluoro-3-(2-phenylethyl)imidazol-4-yl] carbonochloridate

C12H10ClFN2O2 — CID 135357025

IUPAC[2-fluoro-3-(2-phenylethyl)imidazol-4-yl] carbonochloridate
SMILESO=C(Cl)Oc1cnc(F)n1CCc1ccccc1
InChIInChI=1S/C12H10ClFN2O2/c13-11(17)18-10-8-15-12(14)16(10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyGAWGVGPWEWQSOB-UHFFFAOYSA-N
MW268.68 g/mol
LogP3.00
Rot. Bonds4

About [2-fluoro-3-(2-phenylethyl)imidazol-4-yl] carbonochloridate

[2-fluoro-3-(2-phenylethyl)imidazol-4-yl] carbonochloridate (PubChem CID 135357025) has the molecular formula C12H10ClFN2O2 and a molecular weight of 268.68 g/mol. Its IUPAC name is [2-fluoro-3-(2-phenylethyl)imidazol-4-yl] carbonochloridate.

Molecular Properties

Compound Name[2-fluoro-3-(2-phenylethyl)imidazol-4-yl] carbonochloridate
PubChem CID135357025
Molecular FormulaC12H10ClFN2O2
Molecular Weight268.68 g/mol
Exact Mass268.04
IUPAC Name[2-fluoro-3-(2-phenylethyl)imidazol-4-yl] carbonochloridate
SMILESO=C(Cl)Oc1cnc(F)n1CCc1ccccc1
InChIInChI=1S/C12H10ClFN2O2/c13-11(17)18-10-8-15-12(14)16(10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyGAWGVGPWEWQSOB-UHFFFAOYSA-N
XLogP3.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.68
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze [2-fluoro-3-(2-phenylethyl)imidazol-4-yl] carbonochloridate 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 [2-fluoro-3-(2-phenylethyl)imidazol-4-yl] carbonochloridate?
The IUPAC name of [2-fluoro-3-(2-phenylethyl)imidazol-4-yl] carbonochloridate (CID 135357025) is [2-fluoro-3-(2-phenylethyl)imidazol-4-yl] carbonochloridate.
What is the SMILES notation for [2-fluoro-3-(2-phenylethyl)imidazol-4-yl] carbonochloridate?
The canonical SMILES for [2-fluoro-3-(2-phenylethyl)imidazol-4-yl] carbonochloridate is O=C(Cl)Oc1cnc(F)n1CCc1ccccc1.
What is the InChIKey of [2-fluoro-3-(2-phenylethyl)imidazol-4-yl] carbonochloridate?
The InChIKey is GAWGVGPWEWQSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2/c13-11(17)18-10-8-15-12(14)16(10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2.
What are the key properties of [2-fluoro-3-(2-phenylethyl)imidazol-4-yl] carbonochloridate?
[2-fluoro-3-(2-phenylethyl)imidazol-4-yl] carbonochloridate has a molecular weight of 268.68 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(2-phenylethyl)imidazol-4-yl] carbonochloridate is sourced from PubChem (CID 135357025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).