5-(4-amino-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one

C13H15F3N4O — CID 154825882

IUPAC5-(4-amino-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one
SMILESNc1cccc2c1CN(C1CNNC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C13H15F3N4O/c14-13(15,16)11-10(4-18-19-12(11)21)20-5-7-2-1-3-9(17)8(7)6-20/h1-3,10-11,18H,4-6,17H2,(H,19,21)
InChIKeySUJAWCMQUVSKHM-UHFFFAOYSA-N
MW300.28 g/mol
LogP0.77
Rot. Bonds1

About 5-(4-amino-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one

5-(4-amino-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825882) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is 5-(4-amino-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-(4-amino-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825882
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name5-(4-amino-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one
SMILESNc1cccc2c1CN(C1CNNC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C13H15F3N4O/c14-13(15,16)11-10(4-18-19-12(11)21)20-5-7-2-1-3-9(17)8(7)6-20/h1-3,10-11,18H,4-6,17H2,(H,19,21)
InChIKeySUJAWCMQUVSKHM-UHFFFAOYSA-N
XLogP0.77
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

US10550105, Example 215
CID 154825892
US10550105, Example 249
CID 154825926
US10550105, Example 250
CID 154825927
US10550105, Example 253
CID 154825930
US10550105, Example 254
CID 154825931
US10550105, Example 290
CID 154825965
US10550105, Example 294
CID 154825969
US10550105, Example 295
CID 154825970
US10550105, Example 296
CID 154825971
US10550105, Example 297
CID 154825972
US10550105, Example 298
CID 154825973
US10550105, Example 299
CID 154825974

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-(4-amino-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one (CID 154825882) is 5-(4-amino-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-(4-amino-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-(4-amino-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one is Nc1cccc2c1CN(C1CNNC(=O)C1C(F)(F)F)C2.
What is the InChIKey of 5-(4-amino-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is SUJAWCMQUVSKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O/c14-13(15,16)11-10(4-18-19-12(11)21)20-5-7-2-1-3-9(17)8(7)6-20/h1-3,10-11,18H,4-6,17H2,(H,19,21).
What are the key properties of 5-(4-amino-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one?
5-(4-amino-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 300.28 g/mol, XLogP of 0.77, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).