3-(aminomethyl)-6-fluoro-3-methyl-4H-isochromen-1-one

C11H12FNO2 — CID 165442040

IUPAC3-(aminomethyl)-6-fluoro-3-methyl-4H-isochromen-1-one
SMILESCC1(CN)Cc2cc(F)ccc2C(=O)O1
InChIInChI=1S/C11H12FNO2/c1-11(6-13)5-7-4-8(12)2-3-9(7)10(14)15-11/h2-4H,5-6,13H2,1H3
InChIKeyPDXJPZLEFSYUNJ-UHFFFAOYSA-N
MW209.22 g/mol
LogP1.26
Rot. Bonds1

About 3-(aminomethyl)-6-fluoro-3-methyl-4H-isochromen-1-one

3-(aminomethyl)-6-fluoro-3-methyl-4H-isochromen-1-one (PubChem CID 165442040) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is 3-(aminomethyl)-6-fluoro-3-methyl-4H-isochromen-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-6-fluoro-3-methyl-4H-isochromen-1-one
PubChem CID165442040
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name3-(aminomethyl)-6-fluoro-3-methyl-4H-isochromen-1-one
SMILESCC1(CN)Cc2cc(F)ccc2C(=O)O1
InChIInChI=1S/C11H12FNO2/c1-11(6-13)5-7-4-8(12)2-3-9(7)10(14)15-11/h2-4H,5-6,13H2,1H3
InChIKeyPDXJPZLEFSYUNJ-UHFFFAOYSA-N
XLogP1.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-fluoro-3-methyl-4H-isochromen-1-one?
The IUPAC name of 3-(aminomethyl)-6-fluoro-3-methyl-4H-isochromen-1-one (CID 165442040) is 3-(aminomethyl)-6-fluoro-3-methyl-4H-isochromen-1-one.
What is the SMILES notation for 3-(aminomethyl)-6-fluoro-3-methyl-4H-isochromen-1-one?
The canonical SMILES for 3-(aminomethyl)-6-fluoro-3-methyl-4H-isochromen-1-one is CC1(CN)Cc2cc(F)ccc2C(=O)O1.
What is the InChIKey of 3-(aminomethyl)-6-fluoro-3-methyl-4H-isochromen-1-one?
The InChIKey is PDXJPZLEFSYUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2/c1-11(6-13)5-7-4-8(12)2-3-9(7)10(14)15-11/h2-4H,5-6,13H2,1H3.
What are the key properties of 3-(aminomethyl)-6-fluoro-3-methyl-4H-isochromen-1-one?
3-(aminomethyl)-6-fluoro-3-methyl-4H-isochromen-1-one has a molecular weight of 209.22 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-fluoro-3-methyl-4H-isochromen-1-one is sourced from PubChem (CID 165442040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).