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

C12H14FNO2 — CID 165442209

IUPAC6-fluoro-3-methyl-3-(methylaminomethyl)-4H-isochromen-1-one
SMILESCNCC1(C)Cc2cc(F)ccc2C(=O)O1
InChIInChI=1S/C12H14FNO2/c1-12(7-14-2)6-8-5-9(13)3-4-10(8)11(15)16-12/h3-5,14H,6-7H2,1-2H3
InChIKeyFFASFWSNNKEKKH-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.52
Rot. Bonds2

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

6-fluoro-3-methyl-3-(methylaminomethyl)-4H-isochromen-1-one (PubChem CID 165442209) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 6-fluoro-3-methyl-3-(methylaminomethyl)-4H-isochromen-1-one.

Molecular Properties

Compound Name6-fluoro-3-methyl-3-(methylaminomethyl)-4H-isochromen-1-one
PubChem CID165442209
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name6-fluoro-3-methyl-3-(methylaminomethyl)-4H-isochromen-1-one
SMILESCNCC1(C)Cc2cc(F)ccc2C(=O)O1
InChIInChI=1S/C12H14FNO2/c1-12(7-14-2)6-8-5-9(13)3-4-10(8)11(15)16-12/h3-5,14H,6-7H2,1-2H3
InChIKeyFFASFWSNNKEKKH-UHFFFAOYSA-N
XLogP1.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-6-fluoro-3-methyl-4H-isochromen-1-one
CID 165442040
6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carbaldehyde
CID 165441892
N-(3,4-dimethylphenyl)-6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4974992
6-fluoro-3,3-dimethyl-2,4-dihydronaphthalen-1-one
CID 138749776
6-fluoro-3-methyl-N-(3-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 4908313
3,3,6-trimethyl-4H-isochromen-1-one
CID 10867139
2-(cyclopropylmethyl)-7-fluoro-2-methyl-3H-chromen-4-one
CID 114674564
7-fluoro-2-methoxy-10,10-dimethyl-9H-phenanthrene
CID 175802586
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55765545
9-fluoro-4-methyl-5,7-dihydrobenzo[d][1]benzazepin-6-one
CID 90080295
2,2-diethyl-7-fluoro-3H-chromen-4-one
CID 67362507
5-fluoro-2-(3-oxobutyl)-2-propyl-3H-inden-1-one
CID 102386673

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-methyl-3-(methylaminomethyl)-4H-isochromen-1-one?
The IUPAC name of 6-fluoro-3-methyl-3-(methylaminomethyl)-4H-isochromen-1-one (CID 165442209) is 6-fluoro-3-methyl-3-(methylaminomethyl)-4H-isochromen-1-one.
What is the SMILES notation for 6-fluoro-3-methyl-3-(methylaminomethyl)-4H-isochromen-1-one?
The canonical SMILES for 6-fluoro-3-methyl-3-(methylaminomethyl)-4H-isochromen-1-one is CNCC1(C)Cc2cc(F)ccc2C(=O)O1.
What is the InChIKey of 6-fluoro-3-methyl-3-(methylaminomethyl)-4H-isochromen-1-one?
The InChIKey is FFASFWSNNKEKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-12(7-14-2)6-8-5-9(13)3-4-10(8)11(15)16-12/h3-5,14H,6-7H2,1-2H3.
What are the key properties of 6-fluoro-3-methyl-3-(methylaminomethyl)-4H-isochromen-1-one?
6-fluoro-3-methyl-3-(methylaminomethyl)-4H-isochromen-1-one has a molecular weight of 223.25 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-methyl-3-(methylaminomethyl)-4H-isochromen-1-one is sourced from PubChem (CID 165442209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).