1-[2-(2-chloroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone

C12H15ClF3NO2 — CID 104700660

IUPAC1-[2-(2-chloroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(CCl)C1CC2CCCCC2N1C(=O)C(F)(F)F
InChIInChI=1S/C12H15ClF3NO2/c13-6-10(18)9-5-7-3-1-2-4-8(7)17(9)11(19)12(14,15)16/h7-9H,1-6H2
InChIKeyNUFHQXVCWWUNBC-UHFFFAOYSA-N
MW297.70 g/mol
LogP2.52
Rot. Bonds2

About 1-[2-(2-chloroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone

1-[2-(2-chloroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone (PubChem CID 104700660) has the molecular formula C12H15ClF3NO2 and a molecular weight of 297.70 g/mol. Its IUPAC name is 1-[2-(2-chloroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-(2-chloroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone
PubChem CID104700660
Molecular FormulaC12H15ClF3NO2
Molecular Weight297.70 g/mol
Exact Mass297.07
IUPAC Name1-[2-(2-chloroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(CCl)C1CC2CCCCC2N1C(=O)C(F)(F)F
InChIInChI=1S/C12H15ClF3NO2/c13-6-10(18)9-5-7-3-1-2-4-8(7)17(9)11(19)12(14,15)16/h7-9H,1-6H2
InChIKeyNUFHQXVCWWUNBC-UHFFFAOYSA-N
XLogP2.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(2-chloroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-(2-chloroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone (CID 104700660) is 1-[2-(2-chloroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-(2-chloroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-(2-chloroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone is O=C(CCl)C1CC2CCCCC2N1C(=O)C(F)(F)F.
What is the InChIKey of 1-[2-(2-chloroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is NUFHQXVCWWUNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO2/c13-6-10(18)9-5-7-3-1-2-4-8(7)17(9)11(19)12(14,15)16/h7-9H,1-6H2.
What are the key properties of 1-[2-(2-chloroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone?
1-[2-(2-chloroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 297.70 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloroacetyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 104700660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).