2-(2-chloro-6-fluorophenyl)-5-fluoro-4H-3,1-benzoxazine-4-carbaldehyde

C15H8ClF2NO2 — CID 174503853

IUPAC2-(2-chloro-6-fluorophenyl)-5-fluoro-4H-3,1-benzoxazine-4-carbaldehyde
SMILESO=CC1OC(c2c(F)cccc2Cl)=Nc2cccc(F)c21
InChIInChI=1S/C15H8ClF2NO2/c16-8-3-1-4-9(17)13(8)15-19-11-6-2-5-10(18)14(11)12(7-20)21-15/h1-7,12H
InChIKeyWYQHSQUSCDNKEG-UHFFFAOYSA-N
MW307.68 g/mol
LogP3.97
Rot. Bonds2

About 2-(2-chloro-6-fluorophenyl)-5-fluoro-4H-3,1-benzoxazine-4-carbaldehyde

2-(2-chloro-6-fluorophenyl)-5-fluoro-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174503853) has the molecular formula C15H8ClF2NO2 and a molecular weight of 307.68 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-5-fluoro-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-5-fluoro-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174503853
Molecular FormulaC15H8ClF2NO2
Molecular Weight307.68 g/mol
Exact Mass307.02
IUPAC Name2-(2-chloro-6-fluorophenyl)-5-fluoro-4H-3,1-benzoxazine-4-carbaldehyde
SMILESO=CC1OC(c2c(F)cccc2Cl)=Nc2cccc(F)c21
InChIInChI=1S/C15H8ClF2NO2/c16-8-3-1-4-9(17)13(8)15-19-11-6-2-5-10(18)14(11)12(7-20)21-15/h1-7,12H
InChIKeyWYQHSQUSCDNKEG-UHFFFAOYSA-N
XLogP3.97
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.68
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-chloro-6-fluorophenyl)-5-fluoro-4H-3,1-benzoxazine-4-carbaldehyde 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-(2-chloro-6-fluorophenyl)-5-fluoro-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-5-fluoro-4H-3,1-benzoxazine-4-carbaldehyde (CID 174503853) is 2-(2-chloro-6-fluorophenyl)-5-fluoro-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-5-fluoro-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-5-fluoro-4H-3,1-benzoxazine-4-carbaldehyde is O=CC1OC(c2c(F)cccc2Cl)=Nc2cccc(F)c21.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-5-fluoro-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is WYQHSQUSCDNKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF2NO2/c16-8-3-1-4-9(17)13(8)15-19-11-6-2-5-10(18)14(11)12(7-20)21-15/h1-7,12H.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-5-fluoro-4H-3,1-benzoxazine-4-carbaldehyde?
2-(2-chloro-6-fluorophenyl)-5-fluoro-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 307.68 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-5-fluoro-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174503853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).