5-fluoro-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde

C15H10FNO2 — CID 174330895

IUPAC5-fluoro-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESO=CC1OC(c2ccccc2)=Nc2cccc(F)c21
InChIInChI=1S/C15H10FNO2/c16-11-7-4-8-12-14(11)13(9-18)19-15(17-12)10-5-2-1-3-6-10/h1-9,13H
InChIKeyACKPTUWGXPQJQT-UHFFFAOYSA-N
MW255.25 g/mol
LogP3.17
Rot. Bonds2

About 5-fluoro-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde

5-fluoro-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174330895) has the molecular formula C15H10FNO2 and a molecular weight of 255.25 g/mol. Its IUPAC name is 5-fluoro-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name5-fluoro-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174330895
Molecular FormulaC15H10FNO2
Molecular Weight255.25 g/mol
Exact Mass255.07
IUPAC Name5-fluoro-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESO=CC1OC(c2ccccc2)=Nc2cccc(F)c21
InChIInChI=1S/C15H10FNO2/c16-11-7-4-8-12-14(11)13(9-18)19-15(17-12)10-5-2-1-3-6-10/h1-9,13H
InChIKeyACKPTUWGXPQJQT-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 5-fluoro-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde (CID 174330895) is 5-fluoro-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 5-fluoro-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 5-fluoro-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde is O=CC1OC(c2ccccc2)=Nc2cccc(F)c21.
What is the InChIKey of 5-fluoro-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is ACKPTUWGXPQJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO2/c16-11-7-4-8-12-14(11)13(9-18)19-15(17-12)10-5-2-1-3-6-10/h1-9,13H.
What are the key properties of 5-fluoro-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde?
5-fluoro-2-phenyl-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 5-fluoro-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174330895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).