2-(2-aminoethyl)-8-fluoro-4H-1,4-benzoxazin-3-one

C10H11FN2O2 — CID 82230571

IUPAC2-(2-aminoethyl)-8-fluoro-4H-1,4-benzoxazin-3-one
SMILESNCCC1Oc2c(F)cccc2NC1=O
InChIInChI=1S/C10H11FN2O2/c11-6-2-1-3-7-9(6)15-8(4-5-12)10(14)13-7/h1-3,8H,4-5,12H2,(H,13,14)
InChIKeyJIKNFMAUZKGACW-UHFFFAOYSA-N
MW210.21 g/mol
LogP0.87
Rot. Bonds2

About 2-(2-aminoethyl)-8-fluoro-4H-1,4-benzoxazin-3-one

2-(2-aminoethyl)-8-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 82230571) has the molecular formula C10H11FN2O2 and a molecular weight of 210.21 g/mol. Its IUPAC name is 2-(2-aminoethyl)-8-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-(2-aminoethyl)-8-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID82230571
Molecular FormulaC10H11FN2O2
Molecular Weight210.21 g/mol
Exact Mass210.08
IUPAC Name2-(2-aminoethyl)-8-fluoro-4H-1,4-benzoxazin-3-one
SMILESNCCC1Oc2c(F)cccc2NC1=O
InChIInChI=1S/C10H11FN2O2/c11-6-2-1-3-7-9(6)15-8(4-5-12)10(14)13-7/h1-3,8H,4-5,12H2,(H,13,14)
InChIKeyJIKNFMAUZKGACW-UHFFFAOYSA-N
XLogP0.87
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-8-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-(2-aminoethyl)-8-fluoro-4H-1,4-benzoxazin-3-one (CID 82230571) is 2-(2-aminoethyl)-8-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-(2-aminoethyl)-8-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-(2-aminoethyl)-8-fluoro-4H-1,4-benzoxazin-3-one is NCCC1Oc2c(F)cccc2NC1=O.
What is the InChIKey of 2-(2-aminoethyl)-8-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is JIKNFMAUZKGACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O2/c11-6-2-1-3-7-9(6)15-8(4-5-12)10(14)13-7/h1-3,8H,4-5,12H2,(H,13,14).
What are the key properties of 2-(2-aminoethyl)-8-fluoro-4H-1,4-benzoxazin-3-one?
2-(2-aminoethyl)-8-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 210.21 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-8-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82230571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).