2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C16H18FNO3 — CID 42938173

IUPAC2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CC(O)c1ccc(F)cc1
InChIInChI=1S/C16H18FNO3/c17-11-7-5-10(6-8-11)14(19)9-18-15(20)12-3-1-2-4-13(12)16(18)21/h5-8,12-14,19H,1-4,9H2
InChIKeySBNWODDLLKFHAO-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.03
Rot. Bonds3

About 2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 42938173) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID42938173
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CC(O)c1ccc(F)cc1
InChIInChI=1S/C16H18FNO3/c17-11-7-5-10(6-8-11)14(19)9-18-15(20)12-3-1-2-4-13(12)16(18)21/h5-8,12-14,19H,1-4,9H2
InChIKeySBNWODDLLKFHAO-UHFFFAOYSA-N
XLogP2.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione 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 2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 42938173) is 2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1CC(O)c1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is SBNWODDLLKFHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c17-11-7-5-10(6-8-11)14(19)9-18-15(20)12-3-1-2-4-13(12)16(18)21/h5-8,12-14,19H,1-4,9H2.
What are the key properties of 2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 291.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 42938173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).