2,2,2-trifluoro-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone

C10H14F3NO2 — CID 131059464

IUPAC2,2,2-trifluoro-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone
SMILESO=C(N1CC2CCC(O)CC2C1)C(F)(F)F
InChIInChI=1S/C10H14F3NO2/c11-10(12,13)9(16)14-4-6-1-2-8(15)3-7(6)5-14/h6-8,15H,1-5H2
InChIKeyGVILDSFGUCVKGE-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.17
Rot. Bonds

About 2,2,2-trifluoro-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone

2,2,2-trifluoro-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone (PubChem CID 131059464) has the molecular formula C10H14F3NO2 and a molecular weight of 237.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone
PubChem CID131059464
Molecular FormulaC10H14F3NO2
Molecular Weight237.22 g/mol
Exact Mass237.10
IUPAC Name2,2,2-trifluoro-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone
SMILESO=C(N1CC2CCC(O)CC2C1)C(F)(F)F
InChIInChI=1S/C10H14F3NO2/c11-10(12,13)9(16)14-4-6-1-2-8(15)3-7(6)5-14/h6-8,15H,1-5H2
InChIKeyGVILDSFGUCVKGE-UHFFFAOYSA-N
XLogP1.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,2,2-trifluoro-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone with MolForge

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Related Compounds

rel-(3aR,5R,6S,7aS)-2-(4,4,4-trifluorobutanoyl)octahydro-1H-isoindole-5,6-diol
CID 145932258
5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
CID 135373530
(3aR,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
CID 169781549
3-Bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-2-yn-1-one
CID 130804468
1-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone
CID 130804529
1-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one
CID 130854488
1-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-sulfanylethanone
CID 130857469
3-Bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one
CID 130899095
5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbaldehyde
CID 130900458

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone (CID 131059464) is 2,2,2-trifluoro-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone is O=C(N1CC2CCC(O)CC2C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone?
The InChIKey is GVILDSFGUCVKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO2/c11-10(12,13)9(16)14-4-6-1-2-8(15)3-7(6)5-14/h6-8,15H,1-5H2.
What are the key properties of 2,2,2-trifluoro-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone?
2,2,2-trifluoro-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone has a molecular weight of 237.22 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone is sourced from PubChem (CID 131059464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).