1-[5-(2-chloroacetyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone

C12H9ClF3NO2 — CID 58042801

IUPAC1-[5-(2-chloroacetyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(CCl)c1ccc2c(c1)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C12H9ClF3NO2/c13-4-10(18)7-1-2-8-5-17(6-9(8)3-7)11(19)12(14,15)16/h1-3H,4-6H2
InChIKeyTVNCQSINYUSCOX-UHFFFAOYSA-N
MW291.66 g/mol
LogP2.51
Rot. Bonds2

About 1-[5-(2-chloroacetyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone

1-[5-(2-chloroacetyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone (PubChem CID 58042801) has the molecular formula C12H9ClF3NO2 and a molecular weight of 291.66 g/mol. Its IUPAC name is 1-[5-(2-chloroacetyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-(2-chloroacetyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
PubChem CID58042801
Molecular FormulaC12H9ClF3NO2
Molecular Weight291.66 g/mol
Exact Mass291.03
IUPAC Name1-[5-(2-chloroacetyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(CCl)c1ccc2c(c1)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C12H9ClF3NO2/c13-4-10(18)7-1-2-8-5-17(6-9(8)3-7)11(19)12(14,15)16/h1-3H,4-6H2
InChIKeyTVNCQSINYUSCOX-UHFFFAOYSA-N
XLogP2.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.66
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-((4-(2-chloroacetyl)phenyl)methyl)-N-methylacetamide
CID 2531772
2-(3-chloro-2-oxopropyl)-2,3-dihydro-1H-isoindole-1,3-dione
CID 223787
2-(4-Chloro-butyl)-isoindole-1,3-dione
CID 594931
2-((2E)-4-chlorobut-2-en-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
CID 5709374
2,2,2-Trifluoro-1-(4-(pyrrolidine-1-carbonyl)phenyl)ethanone
CID 44438438
2-(3-Chloropropyl)-1H-isoindole-1,3(2H)-dione
CID 245265
1H-Isoindol-1-one, 2-(3-chloropropyl)-2,3-dihydro-
CID 10727134
2-(4-chloro-3-oxobutyl)-2,3-dihydro-1H-isoindole-1,3-dione
CID 12411971
2-Methyl-6-(trifluoromethyl)isoindolin-1-one
CID 138985020
1-[6-(2-Chloroacetyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2,2,2-trifluoroethan-1-one
CID 75481483
2-[4-Oxo-4-[4-(trifluoromethyl)phenyl]butyl]isoindole-1,3-dione
CID 131801184
2-(4-(3,5-Bis(trifluoromethyl)phenyl)-4-oxobutyl)isoindoline-1,3-dione
CID 131801192

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chloroacetyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-(2-chloroacetyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone (CID 58042801) is 1-[5-(2-chloroacetyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-(2-chloroacetyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-(2-chloroacetyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone is O=C(CCl)c1ccc2c(c1)CN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 1-[5-(2-chloroacetyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is TVNCQSINYUSCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO2/c13-4-10(18)7-1-2-8-5-17(6-9(8)3-7)11(19)12(14,15)16/h1-3H,4-6H2.
What are the key properties of 1-[5-(2-chloroacetyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone?
1-[5-(2-chloroacetyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 291.66 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chloroacetyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 58042801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).