1-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)-2,2,2-trifluoroethanone

C10H12F3NO — CID 45081192

IUPAC1-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CC2C=CCCC2C1)C(F)(F)F
InChIInChI=1S/C10H12F3NO/c11-10(12,13)9(15)14-5-7-3-1-2-4-8(7)6-14/h1,3,7-8H,2,4-6H2
InChIKeyTWRGGEBFZHEKMV-UHFFFAOYSA-N
MW219.21 g/mol
LogP1.97
Rot. Bonds

About 1-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)-2,2,2-trifluoroethanone

1-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)-2,2,2-trifluoroethanone (PubChem CID 45081192) has the molecular formula C10H12F3NO and a molecular weight of 219.21 g/mol. Its IUPAC name is 1-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)-2,2,2-trifluoroethanone
PubChem CID45081192
Molecular FormulaC10H12F3NO
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC Name1-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CC2C=CCCC2C1)C(F)(F)F
InChIInChI=1S/C10H12F3NO/c11-10(12,13)9(15)14-5-7-3-1-2-4-8(7)6-14/h1,3,7-8H,2,4-6H2
InChIKeyTWRGGEBFZHEKMV-UHFFFAOYSA-N
XLogP1.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)-2,2,2-trifluoroethanone (CID 45081192) is 1-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)-2,2,2-trifluoroethanone is O=C(N1CC2C=CCCC2C1)C(F)(F)F.
What is the InChIKey of 1-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is TWRGGEBFZHEKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO/c11-10(12,13)9(15)14-5-7-3-1-2-4-8(7)6-14/h1,3,7-8H,2,4-6H2.
What are the key properties of 1-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)-2,2,2-trifluoroethanone?
1-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 219.21 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 45081192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).