(3aS,7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C13H15F4NO3 — CID 99858229

IUPAC(3aS,7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@@H]2C(=O)N1CCOCC(F)(F)C(F)F
InChIInChI=1S/C13H15F4NO3/c14-12(15)13(16,17)7-21-6-5-18-10(19)8-3-1-2-4-9(8)11(18)20/h1-2,8-9,12H,3-7H2/t8-,9-/m0/s1
InChIKeyXYEVREFAWPTWBA-IUCAKERBSA-N
MW309.26 g/mol
LogP1.85
Rot. Bonds6

About (3aS,7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 99858229) has the molecular formula C13H15F4NO3 and a molecular weight of 309.26 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID99858229
Molecular FormulaC13H15F4NO3
Molecular Weight309.26 g/mol
Exact Mass309.10
IUPAC Name(3aS,7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@@H]2C(=O)N1CCOCC(F)(F)C(F)F
InChIInChI=1S/C13H15F4NO3/c14-12(15)13(16,17)7-21-6-5-18-10(19)8-3-1-2-4-9(8)11(18)20/h1-2,8-9,12H,3-7H2/t8-,9-/m0/s1
InChIKeyXYEVREFAWPTWBA-IUCAKERBSA-N
XLogP1.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 99858229) is (3aS,7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@@H]2C(=O)N1CCOCC(F)(F)C(F)F.
What is the InChIKey of (3aS,7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is XYEVREFAWPTWBA-IUCAKERBSA-N. The full InChI is InChI=1S/C13H15F4NO3/c14-12(15)13(16,17)7-21-6-5-18-10(19)8-3-1-2-4-9(8)11(18)20/h1-2,8-9,12H,3-7H2/t8-,9-/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 309.26 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 99858229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).