[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

C17H19F4NO4 — CID 56864114

IUPAC[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)C(F)F)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1
InChIInChI=1S/C17H19F4NO4/c18-16(19)17(20,21)26-14-4-2-1-3-11(14)15(25)22-7-9-5-12(23)13(24)6-10(9)8-22/h1-4,9-10,12-13,16,23-24H,5-8H2/t9-,10+,12-,13-/m0/s1
InChIKeyHHRZHRXNGKVHNB-LFSVMHDDSA-N
MW377.33 g/mol
LogP2.13
Rot. Bonds4

About [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (PubChem CID 56864114) has the molecular formula C17H19F4NO4 and a molecular weight of 377.33 g/mol. Its IUPAC name is [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
PubChem CID56864114
Molecular FormulaC17H19F4NO4
Molecular Weight377.33 g/mol
Exact Mass377.13
IUPAC Name[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)C(F)F)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1
InChIInChI=1S/C17H19F4NO4/c18-16(19)17(20,21)26-14-4-2-1-3-11(14)15(25)22-7-9-5-12(23)13(24)6-10(9)8-22/h1-4,9-10,12-13,16,23-24H,5-8H2/t9-,10+,12-,13-/m0/s1
InChIKeyHHRZHRXNGKVHNB-LFSVMHDDSA-N
XLogP2.13
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The IUPAC name of [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (CID 56864114) is [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.
What is the SMILES notation for [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The canonical SMILES for [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is O=C(c1ccccc1OC(F)(F)C(F)F)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1.
What is the InChIKey of [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The InChIKey is HHRZHRXNGKVHNB-LFSVMHDDSA-N. The full InChI is InChI=1S/C17H19F4NO4/c18-16(19)17(20,21)26-14-4-2-1-3-11(14)15(25)22-7-9-5-12(23)13(24)6-10(9)8-22/h1-4,9-10,12-13,16,23-24H,5-8H2/t9-,10+,12-,13-/m0/s1.
What are the key properties of [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone has a molecular weight of 377.33 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is sourced from PubChem (CID 56864114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).