2-(2-fluorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde

C16H12FNO2 — CID 174503969

IUPAC2-(2-fluorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCc1ccc2c(c1)C(C=O)OC(c1ccccc1F)=N2
InChIInChI=1S/C16H12FNO2/c1-10-6-7-14-12(8-10)15(9-19)20-16(18-14)11-4-2-3-5-13(11)17/h2-9,15H,1H3
InChIKeyKTAQYQOPRHYFEJ-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.48
Rot. Bonds2

About 2-(2-fluorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde

2-(2-fluorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174503969) has the molecular formula C16H12FNO2 and a molecular weight of 269.27 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name2-(2-fluorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174503969
Molecular FormulaC16H12FNO2
Molecular Weight269.27 g/mol
Exact Mass269.09
IUPAC Name2-(2-fluorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCc1ccc2c(c1)C(C=O)OC(c1ccccc1F)=N2
InChIInChI=1S/C16H12FNO2/c1-10-6-7-14-12(8-10)15(9-19)20-16(18-14)11-4-2-3-5-13(11)17/h2-9,15H,1H3
InChIKeyKTAQYQOPRHYFEJ-UHFFFAOYSA-N
XLogP3.48
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.48
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 2-(2-fluorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 2-(2-fluorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde (CID 174503969) is 2-(2-fluorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 2-(2-fluorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 2-(2-fluorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde is Cc1ccc2c(c1)C(C=O)OC(c1ccccc1F)=N2.
What is the InChIKey of 2-(2-fluorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is KTAQYQOPRHYFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2/c1-10-6-7-14-12(8-10)15(9-19)20-16(18-14)11-4-2-3-5-13(11)17/h2-9,15H,1H3.
What are the key properties of 2-(2-fluorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
2-(2-fluorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 269.27 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174503969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).