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

C11H16F3NO2 — CID 135059588

IUPAC1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1[C@H](CO)C[C@@H]2CCCC[C@@H]21)C(F)(F)F
InChIInChI=1S/C11H16F3NO2/c12-11(13,14)10(17)15-8(6-16)5-7-3-1-2-4-9(7)15/h7-9,16H,1-6H2/t7-,8-,9-/m0/s1
InChIKeyKITJAAJNPOLCFH-CIUDSAMLSA-N
MW251.25 g/mol
LogP1.70
Rot. Bonds1

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

1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone (PubChem CID 135059588) has the molecular formula C11H16F3NO2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone
PubChem CID135059588
Molecular FormulaC11H16F3NO2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1[C@H](CO)C[C@@H]2CCCC[C@@H]21)C(F)(F)F
InChIInChI=1S/C11H16F3NO2/c12-11(13,14)10(17)15-8(6-16)5-7-3-1-2-4-9(7)15/h7-9,16H,1-6H2/t7-,8-,9-/m0/s1
InChIKeyKITJAAJNPOLCFH-CIUDSAMLSA-N
XLogP1.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

trifluoromethyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 134966129
(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid
CID 138595722
1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone
CID 157037106
Ethane;1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone
CID 157037935
1-[2-(Hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone
CID 157037936
1-[(3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone
CID 168240282
1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2-dimethylpropan-1-one
CID 168787967
1-[2-(Hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2-dimethylpropan-1-one
CID 168788066
1-[(2S,3aS,7aS)-2-(hydroxymethyl)-octahydro-1H-indol-1-yl]-2-chloroethan-1-one
CID 146094470

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone (CID 135059588) is 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone is O=C(N1[C@H](CO)C[C@@H]2CCCC[C@@H]21)C(F)(F)F.
What is the InChIKey of 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is KITJAAJNPOLCFH-CIUDSAMLSA-N. The full InChI is InChI=1S/C11H16F3NO2/c12-11(13,14)10(17)15-8(6-16)5-7-3-1-2-4-9(7)15/h7-9,16H,1-6H2/t7-,8-,9-/m0/s1.
What are the key properties of 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone?
1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 251.25 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 135059588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).