3-acetyl-7-[2-fluoroethyl(methyl)amino]chromen-2-one

C14H14FNO3 — CID 86046729

IUPAC3-acetyl-7-[2-fluoroethyl(methyl)amino]chromen-2-one
SMILESCC(=O)c1cc2ccc(N(C)CCF)cc2oc1=O
InChIInChI=1S/C14H14FNO3/c1-9(17)12-7-10-3-4-11(16(2)6-5-15)8-13(10)19-14(12)18/h3-4,7-8H,5-6H2,1-2H3
InChIKeyXZILHEDAFHBHBX-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.40
Rot. Bonds4

About 3-acetyl-7-[2-fluoroethyl(methyl)amino]chromen-2-one

3-acetyl-7-[2-fluoroethyl(methyl)amino]chromen-2-one (PubChem CID 86046729) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is 3-acetyl-7-[2-fluoroethyl(methyl)amino]chromen-2-one.

Molecular Properties

Compound Name3-acetyl-7-[2-fluoroethyl(methyl)amino]chromen-2-one
PubChem CID86046729
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Name3-acetyl-7-[2-fluoroethyl(methyl)amino]chromen-2-one
SMILESCC(=O)c1cc2ccc(N(C)CCF)cc2oc1=O
InChIInChI=1S/C14H14FNO3/c1-9(17)12-7-10-3-4-11(16(2)6-5-15)8-13(10)19-14(12)18/h3-4,7-8H,5-6H2,1-2H3
InChIKeyXZILHEDAFHBHBX-UHFFFAOYSA-N
XLogP2.40
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-[2-fluoroethyl(methyl)amino]chromen-2-one?
The IUPAC name of 3-acetyl-7-[2-fluoroethyl(methyl)amino]chromen-2-one (CID 86046729) is 3-acetyl-7-[2-fluoroethyl(methyl)amino]chromen-2-one.
What is the SMILES notation for 3-acetyl-7-[2-fluoroethyl(methyl)amino]chromen-2-one?
The canonical SMILES for 3-acetyl-7-[2-fluoroethyl(methyl)amino]chromen-2-one is CC(=O)c1cc2ccc(N(C)CCF)cc2oc1=O.
What is the InChIKey of 3-acetyl-7-[2-fluoroethyl(methyl)amino]chromen-2-one?
The InChIKey is XZILHEDAFHBHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3/c1-9(17)12-7-10-3-4-11(16(2)6-5-15)8-13(10)19-14(12)18/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 3-acetyl-7-[2-fluoroethyl(methyl)amino]chromen-2-one?
3-acetyl-7-[2-fluoroethyl(methyl)amino]chromen-2-one has a molecular weight of 263.27 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-[2-fluoroethyl(methyl)amino]chromen-2-one is sourced from PubChem (CID 86046729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).