7a-(4-chloro-2-fluorophenyl)-4,5-dihydro-3aH-isoindole-1,3-dione

C14H11ClFNO2 — CID 67853717

IUPAC7a-(4-chloro-2-fluorophenyl)-4,5-dihydro-3aH-isoindole-1,3-dione
SMILESO=C1NC(=O)C2(c3ccc(Cl)cc3F)C=CCCC12
InChIInChI=1S/C14H11ClFNO2/c15-8-4-5-9(11(16)7-8)14-6-2-1-3-10(14)12(18)17-13(14)19/h2,4-7,10H,1,3H2,(H,17,18,19)
InChIKeyPSFGVYZTLNLURI-UHFFFAOYSA-N
MW279.70 g/mol
LogP2.34
Rot. Bonds1

About 7a-(4-chloro-2-fluorophenyl)-4,5-dihydro-3aH-isoindole-1,3-dione

7a-(4-chloro-2-fluorophenyl)-4,5-dihydro-3aH-isoindole-1,3-dione (PubChem CID 67853717) has the molecular formula C14H11ClFNO2 and a molecular weight of 279.70 g/mol. Its IUPAC name is 7a-(4-chloro-2-fluorophenyl)-4,5-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-(4-chloro-2-fluorophenyl)-4,5-dihydro-3aH-isoindole-1,3-dione
PubChem CID67853717
Molecular FormulaC14H11ClFNO2
Molecular Weight279.70 g/mol
Exact Mass279.05
IUPAC Name7a-(4-chloro-2-fluorophenyl)-4,5-dihydro-3aH-isoindole-1,3-dione
SMILESO=C1NC(=O)C2(c3ccc(Cl)cc3F)C=CCCC12
InChIInChI=1S/C14H11ClFNO2/c15-8-4-5-9(11(16)7-8)14-6-2-1-3-10(14)12(18)17-13(14)19/h2,4-7,10H,1,3H2,(H,17,18,19)
InChIKeyPSFGVYZTLNLURI-UHFFFAOYSA-N
XLogP2.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 52.34
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 7a-(4-chloro-2-fluorophenyl)-4,5-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-(4-chloro-2-fluorophenyl)-4,5-dihydro-3aH-isoindole-1,3-dione (CID 67853717) is 7a-(4-chloro-2-fluorophenyl)-4,5-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-(4-chloro-2-fluorophenyl)-4,5-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-(4-chloro-2-fluorophenyl)-4,5-dihydro-3aH-isoindole-1,3-dione is O=C1NC(=O)C2(c3ccc(Cl)cc3F)C=CCCC12.
What is the InChIKey of 7a-(4-chloro-2-fluorophenyl)-4,5-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is PSFGVYZTLNLURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO2/c15-8-4-5-9(11(16)7-8)14-6-2-1-3-10(14)12(18)17-13(14)19/h2,4-7,10H,1,3H2,(H,17,18,19).
What are the key properties of 7a-(4-chloro-2-fluorophenyl)-4,5-dihydro-3aH-isoindole-1,3-dione?
7a-(4-chloro-2-fluorophenyl)-4,5-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 279.70 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(4-chloro-2-fluorophenyl)-4,5-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 67853717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).