2-(4-chloro-3-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H11ClFNO2 — CID 4622011

IUPAC2-(4-chloro-3-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H11ClFNO2/c15-11-6-5-8(7-12(11)16)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-2,5-7,9-10H,3-4H2
InChIKeyYSVAPKNVUCZWNC-UHFFFAOYSA-N
MW279.70 g/mol
LogP2.93
Rot. Bonds1

About 2-(4-chloro-3-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(4-chloro-3-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 4622011) has the molecular formula C14H11ClFNO2 and a molecular weight of 279.70 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID4622011
Molecular FormulaC14H11ClFNO2
Molecular Weight279.70 g/mol
Exact Mass279.05
IUPAC Name2-(4-chloro-3-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H11ClFNO2/c15-11-6-5-8(7-12(11)16)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-2,5-7,9-10H,3-4H2
InChIKeyYSVAPKNVUCZWNC-UHFFFAOYSA-N
XLogP2.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 52.93
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'}

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Related Compounds

2,5-Piperidinedione, 1-(3-chlorophenyl)-
CID 84888
N-(p-Chlorophenyl)succinimide
CID 81369
2-(3-chloro-4-fluorophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2732286
(2R,6S)-4-(3-chloro-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 44389123
2-(4-chlorophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2854579
2-(4-Chlorophenyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 142653
2-(4-Chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1h-isoindole-1,3(2h)-dione
CID 185931
1-(4-Chlorophenyl)-3-phenylpyrrolidine-2,5-dione
CID 208045
2-(4-chlorophenyl)hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione
CID 2860963
2-(4-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-1H-dicyclopenta[e,g]isoindole-1,3(2H)-dione
CID 652391
N-(4-chloro-2-fluorophenyl)cyclopentanecarboxamide
CID 845027
1-(2-Chlorophenyl)pyrrolidine-2,5-dione
CID 81893

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 4622011) is 2-(4-chloro-3-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is YSVAPKNVUCZWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO2/c15-11-6-5-8(7-12(11)16)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-2,5-7,9-10H,3-4H2.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(4-chloro-3-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 279.70 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 4622011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).