1-(5-amino-6-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone

C10H8ClF3N2O — CID 168889089

IUPAC1-(5-amino-6-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone
SMILESNc1cc2c(cc1Cl)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C10H8ClF3N2O/c11-7-1-5-3-16(9(17)10(12,13)14)4-6(5)2-8(7)15/h1-2H,3-4,15H2
InChIKeyCDJJNFZVPJUMMV-UHFFFAOYSA-N
MW264.63 g/mol
LogP2.33
Rot. Bonds

About 1-(5-amino-6-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone

1-(5-amino-6-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone (PubChem CID 168889089) has the molecular formula C10H8ClF3N2O and a molecular weight of 264.63 g/mol. Its IUPAC name is 1-(5-amino-6-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(5-amino-6-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone
PubChem CID168889089
Molecular FormulaC10H8ClF3N2O
Molecular Weight264.63 g/mol
Exact Mass264.03
IUPAC Name1-(5-amino-6-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone
SMILESNc1cc2c(cc1Cl)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C10H8ClF3N2O/c11-7-1-5-3-16(9(17)10(12,13)14)4-6(5)2-8(7)15/h1-2H,3-4,15H2
InChIKeyCDJJNFZVPJUMMV-UHFFFAOYSA-N
XLogP2.33
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.63
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-amino-2,3-dihydro-1H-isoindol-2-yl)-2,2,2-trifluoroethan-1-one
CID 59382308
6-amino-5-chloro-2-cyclohexyl-3H-isoindol-1-one
CID 82254506
1-(7-amino-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 11334950
1-(7-amino-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 21192913
6-Amino-7-chloro-3-(2,2,2-trifluoroacetyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 57656292
1-(6-amino-7-chloro-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethanone
CID 59284666
8-Amino-6-chloro-3-trifluoroacetyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 86597611
N-(3-amino-4-chlorobenzyl)-2,2,2-trifluoroacetamide
CID 90019301
(4-amino-5-chloro-2-methylphenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone
CID 90104074
(4-Amino-5-chloro-2-methylphenyl)-(3-fluoropyrrolidin-1-yl)methanone
CID 90104075
1-[8-(3-Aminopropylamino)-9-chloro-1,2,4,5,6,7-hexahydro-3-benzazonin-3-yl]-2,2,2-trifluoroethanone
CID 143097684
1-[3-[4-(4-Amino-3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 143704539

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-6-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(5-amino-6-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone (CID 168889089) is 1-(5-amino-6-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(5-amino-6-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(5-amino-6-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone is Nc1cc2c(cc1Cl)CN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 1-(5-amino-6-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is CDJJNFZVPJUMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3N2O/c11-7-1-5-3-16(9(17)10(12,13)14)4-6(5)2-8(7)15/h1-2H,3-4,15H2.
What are the key properties of 1-(5-amino-6-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone?
1-(5-amino-6-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 264.63 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-6-chloro-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 168889089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).