3-[(4-fluorophenyl)methyl]-6-methoxy-3,4-dihydro-2H-1,3-benzoxazin-3-ium

C16H17FNO2+ — CID 3527768

IUPAC3-[(4-fluorophenyl)methyl]-6-methoxy-3,4-dihydro-2H-1,3-benzoxazin-3-ium
SMILESCOc1ccc2c(c1)C[NH+](Cc1ccc(F)cc1)CO2
InChIInChI=1S/C16H16FNO2/c1-19-15-6-7-16-13(8-15)10-18(11-20-16)9-12-2-4-14(17)5-3-12/h2-8H,9-11H2,1H3/p+1
InChIKeyBJNLHUWSRDXNEB-UHFFFAOYSA-O
MW274.32 g/mol
LogP1.77
Rot. Bonds3

About 3-[(4-fluorophenyl)methyl]-6-methoxy-3,4-dihydro-2H-1,3-benzoxazin-3-ium

3-[(4-fluorophenyl)methyl]-6-methoxy-3,4-dihydro-2H-1,3-benzoxazin-3-ium (PubChem CID 3527768) has the molecular formula C16H17FNO2+ and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6-methoxy-3,4-dihydro-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6-methoxy-3,4-dihydro-2H-1,3-benzoxazin-3-ium
PubChem CID3527768
Molecular FormulaC16H17FNO2+
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name3-[(4-fluorophenyl)methyl]-6-methoxy-3,4-dihydro-2H-1,3-benzoxazin-3-ium
SMILESCOc1ccc2c(c1)C[NH+](Cc1ccc(F)cc1)CO2
InChIInChI=1S/C16H16FNO2/c1-19-15-6-7-16-13(8-15)10-18(11-20-16)9-12-2-4-14(17)5-3-12/h2-8H,9-11H2,1H3/p+1
InChIKeyBJNLHUWSRDXNEB-UHFFFAOYSA-O
XLogP1.77
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-6-methoxy-3,4-dihydro-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6-methoxy-3,4-dihydro-2H-1,3-benzoxazin-3-ium (CID 3527768) is 3-[(4-fluorophenyl)methyl]-6-methoxy-3,4-dihydro-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-6-methoxy-3,4-dihydro-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6-methoxy-3,4-dihydro-2H-1,3-benzoxazin-3-ium is COc1ccc2c(c1)C[NH+](Cc1ccc(F)cc1)CO2.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6-methoxy-3,4-dihydro-2H-1,3-benzoxazin-3-ium?
The InChIKey is BJNLHUWSRDXNEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16FNO2/c1-19-15-6-7-16-13(8-15)10-18(11-20-16)9-12-2-4-14(17)5-3-12/h2-8H,9-11H2,1H3/p+1.
What are the key properties of 3-[(4-fluorophenyl)methyl]-6-methoxy-3,4-dihydro-2H-1,3-benzoxazin-3-ium?
3-[(4-fluorophenyl)methyl]-6-methoxy-3,4-dihydro-2H-1,3-benzoxazin-3-ium has a molecular weight of 274.32 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-6-methoxy-3,4-dihydro-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 3527768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).