(3aR,7aR)-2-(4-fluorophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H16FNO2 — CID 727818

IUPAC(3aR,7aR)-2-(4-fluorophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C(C)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C16H16FNO2/c1-9-7-13-14(8-10(9)2)16(20)18(15(13)19)12-5-3-11(17)4-6-12/h3-6,13-14H,7-8H2,1-2H3/t13-,14-/m1/s1
InChIKeyQBXQHNNYWQIYEP-ZIAGYGMSSA-N
MW273.31 g/mol
LogP3.06
Rot. Bonds1

About (3aR,7aR)-2-(4-fluorophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-(4-fluorophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 727818) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is (3aR,7aR)-2-(4-fluorophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-(4-fluorophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID727818
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name(3aR,7aR)-2-(4-fluorophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C(C)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C16H16FNO2/c1-9-7-13-14(8-10(9)2)16(20)18(15(13)19)12-5-3-11(17)4-6-12/h3-6,13-14H,7-8H2,1-2H3/t13-,14-/m1/s1
InChIKeyQBXQHNNYWQIYEP-ZIAGYGMSSA-N
XLogP3.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-2-(4-fluorophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

2-(4-fluorophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2860627
(3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6951465
(3aS,7aS)-2-(4-chlorophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 964694
2-[4-(dimethylamino)phenyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2865708
2-(4-methoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3577375
(3aR,7aS)-5,6-dimethyl-2-(4-propan-2-ylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6925867
(3aR,5R,7aR)-2-(4-fluorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7218108
(3aR,7aR)-2-[4-chloro-3-(trifluoromethyl)phenyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1005425
(3aR,7aS)-2-[4-chloro-3-(trifluoromethyl)phenyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1005426
(3aR,7aR)-5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 695187
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721906
2-(3-bromophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2936894

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(4-fluorophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-(4-fluorophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 727818) is (3aR,7aR)-2-(4-fluorophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-(4-fluorophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-(4-fluorophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=C(C)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aR,7aR)-2-(4-fluorophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is QBXQHNNYWQIYEP-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-9-7-13-14(8-10(9)2)16(20)18(15(13)19)12-5-3-11(17)4-6-12/h3-6,13-14H,7-8H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of (3aR,7aR)-2-(4-fluorophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-(4-fluorophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 273.31 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(4-fluorophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 727818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).