2-(3-fluorophenyl)-4H-3,1-benzoxazine-4-carbaldehyde

C15H10FNO2 — CID 174401265

IUPAC2-(3-fluorophenyl)-4H-3,1-benzoxazine-4-carbaldehyde
SMILESO=CC1OC(c2cccc(F)c2)=Nc2ccccc21
InChIInChI=1S/C15H10FNO2/c16-11-5-3-4-10(8-11)15-17-13-7-2-1-6-12(13)14(9-18)19-15/h1-9,14H
InChIKeyMEMTXVPLAVWOMS-UHFFFAOYSA-N
MW255.25 g/mol
LogP3.17
Rot. Bonds2

About 2-(3-fluorophenyl)-4H-3,1-benzoxazine-4-carbaldehyde

2-(3-fluorophenyl)-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174401265) has the molecular formula C15H10FNO2 and a molecular weight of 255.25 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name2-(3-fluorophenyl)-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174401265
Molecular FormulaC15H10FNO2
Molecular Weight255.25 g/mol
Exact Mass255.07
IUPAC Name2-(3-fluorophenyl)-4H-3,1-benzoxazine-4-carbaldehyde
SMILESO=CC1OC(c2cccc(F)c2)=Nc2ccccc21
InChIInChI=1S/C15H10FNO2/c16-11-5-3-4-10(8-11)15-17-13-7-2-1-6-12(13)14(9-18)19-15/h1-9,14H
InChIKeyMEMTXVPLAVWOMS-UHFFFAOYSA-N
XLogP3.17
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-fluorophenyl)-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-(3-fluorophenyl)-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 2-(3-fluorophenyl)-4H-3,1-benzoxazine-4-carbaldehyde (CID 174401265) is 2-(3-fluorophenyl)-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 2-(3-fluorophenyl)-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 2-(3-fluorophenyl)-4H-3,1-benzoxazine-4-carbaldehyde is O=CC1OC(c2cccc(F)c2)=Nc2ccccc21.
What is the InChIKey of 2-(3-fluorophenyl)-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is MEMTXVPLAVWOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO2/c16-11-5-3-4-10(8-11)15-17-13-7-2-1-6-12(13)14(9-18)19-15/h1-9,14H.
What are the key properties of 2-(3-fluorophenyl)-4H-3,1-benzoxazine-4-carbaldehyde?
2-(3-fluorophenyl)-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 255.25 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174401265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).