1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone

C10H9F3N2O — CID 59382308

IUPAC1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone
SMILESNc1ccc2c(c1)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C10H9F3N2O/c11-10(12,13)9(16)15-4-6-1-2-8(14)3-7(6)5-15/h1-3H,4-5,14H2
InChIKeyGLZWTOBGMDMQCW-UHFFFAOYSA-N
MW230.19 g/mol
LogP1.67
Rot. Bonds

About 1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone

1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone (PubChem CID 59382308) has the molecular formula C10H9F3N2O and a molecular weight of 230.19 g/mol. Its IUPAC name is 1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone
PubChem CID59382308
Molecular FormulaC10H9F3N2O
Molecular Weight230.19 g/mol
Exact Mass230.07
IUPAC Name1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone
SMILESNc1ccc2c(c1)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C10H9F3N2O/c11-10(12,13)9(16)15-4-6-1-2-8(14)3-7(6)5-15/h1-3H,4-5,14H2
InChIKeyGLZWTOBGMDMQCW-UHFFFAOYSA-N
XLogP1.67
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone (CID 59382308) is 1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone is Nc1ccc2c(c1)CN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is GLZWTOBGMDMQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O/c11-10(12,13)9(16)15-4-6-1-2-8(14)3-7(6)5-15/h1-3H,4-5,14H2.
What are the key properties of 1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone?
1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 230.19 g/mol, XLogP of 1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 59382308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).