(3aS,7aR)-3-hydroxy-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydroisoindol-1-one

C11H15F4NO2 — CID 135042450

IUPAC(3aS,7aR)-3-hydroxy-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydroisoindol-1-one
SMILESCN1C(=O)[C@@H]2CCCC[C@@H]2C1(O)C(F)(F)C(F)F
InChIInChI=1S/C11H15F4NO2/c1-16-8(17)6-4-2-3-5-7(6)11(16,18)10(14,15)9(12)13/h6-7,9,18H,2-5H2,1H3/t6-,7+,11?/m1/s1
InChIKeyCJRZLAVTGQVYQW-ZBRSCZCWSA-N
MW269.24 g/mol
LogP1.85
Rot. Bonds2

About (3aS,7aR)-3-hydroxy-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydroisoindol-1-one

(3aS,7aR)-3-hydroxy-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydroisoindol-1-one (PubChem CID 135042450) has the molecular formula C11H15F4NO2 and a molecular weight of 269.24 g/mol. Its IUPAC name is (3aS,7aR)-3-hydroxy-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydroisoindol-1-one.

Molecular Properties

Compound Name(3aS,7aR)-3-hydroxy-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydroisoindol-1-one
PubChem CID135042450
Molecular FormulaC11H15F4NO2
Molecular Weight269.24 g/mol
Exact Mass269.10
IUPAC Name(3aS,7aR)-3-hydroxy-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydroisoindol-1-one
SMILESCN1C(=O)[C@@H]2CCCC[C@@H]2C1(O)C(F)(F)C(F)F
InChIInChI=1S/C11H15F4NO2/c1-16-8(17)6-4-2-3-5-7(6)11(16,18)10(14,15)9(12)13/h6-7,9,18H,2-5H2,1H3/t6-,7+,11?/m1/s1
InChIKeyCJRZLAVTGQVYQW-ZBRSCZCWSA-N
XLogP1.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6aR,10aS)-1,1,2,2-tetrafluoro-10b-hydroxy-3-methyl-3,4,6a,7,8,9,10,10a-octahydropyrido[2,1-a]isoindol-6-one
CID 135019765
(3R,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 10012313
3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 12394610
(3aR,7aS)-3-hydroxy-2,3-dimethyl-3a,4,5,6,7,7a-hexahydroisoindol-1-one
CID 141804850
(3aS,7aR)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 141804863
(3S,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 10080787

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3-hydroxy-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydroisoindol-1-one?
The IUPAC name of (3aS,7aR)-3-hydroxy-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydroisoindol-1-one (CID 135042450) is (3aS,7aR)-3-hydroxy-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydroisoindol-1-one.
What is the SMILES notation for (3aS,7aR)-3-hydroxy-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydroisoindol-1-one?
The canonical SMILES for (3aS,7aR)-3-hydroxy-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydroisoindol-1-one is CN1C(=O)[C@@H]2CCCC[C@@H]2C1(O)C(F)(F)C(F)F.
What is the InChIKey of (3aS,7aR)-3-hydroxy-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydroisoindol-1-one?
The InChIKey is CJRZLAVTGQVYQW-ZBRSCZCWSA-N. The full InChI is InChI=1S/C11H15F4NO2/c1-16-8(17)6-4-2-3-5-7(6)11(16,18)10(14,15)9(12)13/h6-7,9,18H,2-5H2,1H3/t6-,7+,11?/m1/s1.
What are the key properties of (3aS,7aR)-3-hydroxy-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydroisoindol-1-one?
(3aS,7aR)-3-hydroxy-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydroisoindol-1-one has a molecular weight of 269.24 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3-hydroxy-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydroisoindol-1-one is sourced from PubChem (CID 135042450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).