(3S)-3-(aminomethyl)-6-fluoro-2-methyl-3H-isoindol-1-one

C10H11FN2O — CID 125454965

IUPAC(3S)-3-(aminomethyl)-6-fluoro-2-methyl-3H-isoindol-1-one
SMILESCN1C(=O)c2cc(F)ccc2[C@H]1CN
InChIInChI=1S/C10H11FN2O/c1-13-9(5-12)7-3-2-6(11)4-8(7)10(13)14/h2-4,9H,5,12H2,1H3/t9-/m1/s1
InChIKeyWHXJYXYAIKDETG-SECBINFHSA-N
MW194.21 g/mol
LogP0.91
Rot. Bonds1

About (3S)-3-(aminomethyl)-6-fluoro-2-methyl-3H-isoindol-1-one

(3S)-3-(aminomethyl)-6-fluoro-2-methyl-3H-isoindol-1-one (PubChem CID 125454965) has the molecular formula C10H11FN2O and a molecular weight of 194.21 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-6-fluoro-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-6-fluoro-2-methyl-3H-isoindol-1-one
PubChem CID125454965
Molecular FormulaC10H11FN2O
Molecular Weight194.21 g/mol
Exact Mass194.09
IUPAC Name(3S)-3-(aminomethyl)-6-fluoro-2-methyl-3H-isoindol-1-one
SMILESCN1C(=O)c2cc(F)ccc2[C@H]1CN
InChIInChI=1S/C10H11FN2O/c1-13-9(5-12)7-3-2-6(11)4-8(7)10(13)14/h2-4,9H,5,12H2,1H3/t9-/m1/s1
InChIKeyWHXJYXYAIKDETG-SECBINFHSA-N
XLogP0.91
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-6-fluoro-2-methyl-3H-isoindol-1-one?
The IUPAC name of (3S)-3-(aminomethyl)-6-fluoro-2-methyl-3H-isoindol-1-one (CID 125454965) is (3S)-3-(aminomethyl)-6-fluoro-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for (3S)-3-(aminomethyl)-6-fluoro-2-methyl-3H-isoindol-1-one?
The canonical SMILES for (3S)-3-(aminomethyl)-6-fluoro-2-methyl-3H-isoindol-1-one is CN1C(=O)c2cc(F)ccc2[C@H]1CN.
What is the InChIKey of (3S)-3-(aminomethyl)-6-fluoro-2-methyl-3H-isoindol-1-one?
The InChIKey is WHXJYXYAIKDETG-SECBINFHSA-N. The full InChI is InChI=1S/C10H11FN2O/c1-13-9(5-12)7-3-2-6(11)4-8(7)10(13)14/h2-4,9H,5,12H2,1H3/t9-/m1/s1.
What are the key properties of (3S)-3-(aminomethyl)-6-fluoro-2-methyl-3H-isoindol-1-one?
(3S)-3-(aminomethyl)-6-fluoro-2-methyl-3H-isoindol-1-one has a molecular weight of 194.21 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-6-fluoro-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 125454965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).