(3aS,4R,6aS)-4,5,5-trifluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one

C8H9F3O — CID 164531286

IUPAC(3aS,4R,6aS)-4,5,5-trifluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one
SMILESO=C1C[C@H]2CC(F)(F)[C@H](F)[C@H]2C1
InChIInChI=1S/C8H9F3O/c9-7-6-2-5(12)1-4(6)3-8(7,10)11/h4,6-7H,1-3H2/t4-,6-,7+/m0/s1
InChIKeyZUEIJDVIMFEJJT-JSKYLQRQSA-N
MW178.15 g/mol
LogP1.96
Rot. Bonds

About (3aS,4R,6aS)-4,5,5-trifluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one

(3aS,4R,6aS)-4,5,5-trifluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one (PubChem CID 164531286) has the molecular formula C8H9F3O and a molecular weight of 178.15 g/mol. Its IUPAC name is (3aS,4R,6aS)-4,5,5-trifluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one.

Molecular Properties

Compound Name(3aS,4R,6aS)-4,5,5-trifluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one
PubChem CID164531286
Molecular FormulaC8H9F3O
Molecular Weight178.15 g/mol
Exact Mass178.06
IUPAC Name(3aS,4R,6aS)-4,5,5-trifluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one
SMILESO=C1C[C@H]2CC(F)(F)[C@H](F)[C@H]2C1
InChIInChI=1S/C8H9F3O/c9-7-6-2-5(12)1-4(6)3-8(7,10)11/h4,6-7H,1-3H2/t4-,6-,7+/m0/s1
InChIKeyZUEIJDVIMFEJJT-JSKYLQRQSA-N
XLogP1.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aS)-4,5,5-trifluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The IUPAC name of (3aS,4R,6aS)-4,5,5-trifluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one (CID 164531286) is (3aS,4R,6aS)-4,5,5-trifluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one.
What is the SMILES notation for (3aS,4R,6aS)-4,5,5-trifluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The canonical SMILES for (3aS,4R,6aS)-4,5,5-trifluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one is O=C1C[C@H]2CC(F)(F)[C@H](F)[C@H]2C1.
What is the InChIKey of (3aS,4R,6aS)-4,5,5-trifluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The InChIKey is ZUEIJDVIMFEJJT-JSKYLQRQSA-N. The full InChI is InChI=1S/C8H9F3O/c9-7-6-2-5(12)1-4(6)3-8(7,10)11/h4,6-7H,1-3H2/t4-,6-,7+/m0/s1.
What are the key properties of (3aS,4R,6aS)-4,5,5-trifluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one?
(3aS,4R,6aS)-4,5,5-trifluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one has a molecular weight of 178.15 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aS)-4,5,5-trifluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one is sourced from PubChem (CID 164531286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).