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

C15H11FN2O2 — CID 174451132

IUPAC4-amino-2-(3-fluorophenyl)-3,1-benzoxazine-4-carbaldehyde
SMILESNC1(C=O)OC(c2cccc(F)c2)=Nc2ccccc21
InChIInChI=1S/C15H11FN2O2/c16-11-5-3-4-10(8-11)14-18-13-7-2-1-6-12(13)15(17,9-19)20-14/h1-9H,17H2
InChIKeyCHLCFEKTTNWEHR-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.24
Rot. Bonds2

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

4-amino-2-(3-fluorophenyl)-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174451132) has the molecular formula C15H11FN2O2 and a molecular weight of 270.26 g/mol. Its IUPAC name is 4-amino-2-(3-fluorophenyl)-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name4-amino-2-(3-fluorophenyl)-3,1-benzoxazine-4-carbaldehyde
PubChem CID174451132
Molecular FormulaC15H11FN2O2
Molecular Weight270.26 g/mol
Exact Mass270.08
IUPAC Name4-amino-2-(3-fluorophenyl)-3,1-benzoxazine-4-carbaldehyde
SMILESNC1(C=O)OC(c2cccc(F)c2)=Nc2ccccc21
InChIInChI=1S/C15H11FN2O2/c16-11-5-3-4-10(8-11)14-18-13-7-2-1-6-12(13)15(17,9-19)20-14/h1-9H,17H2
InChIKeyCHLCFEKTTNWEHR-UHFFFAOYSA-N
XLogP2.24
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-fluorophenyl)-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 4-amino-2-(3-fluorophenyl)-3,1-benzoxazine-4-carbaldehyde (CID 174451132) is 4-amino-2-(3-fluorophenyl)-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 4-amino-2-(3-fluorophenyl)-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 4-amino-2-(3-fluorophenyl)-3,1-benzoxazine-4-carbaldehyde is NC1(C=O)OC(c2cccc(F)c2)=Nc2ccccc21.
What is the InChIKey of 4-amino-2-(3-fluorophenyl)-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is CHLCFEKTTNWEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O2/c16-11-5-3-4-10(8-11)14-18-13-7-2-1-6-12(13)15(17,9-19)20-14/h1-9H,17H2.
What are the key properties of 4-amino-2-(3-fluorophenyl)-3,1-benzoxazine-4-carbaldehyde?
4-amino-2-(3-fluorophenyl)-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 270.26 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-fluorophenyl)-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174451132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).