2-(4-bromo-2-fluorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C14H13BrFNO2 — CID 12906565

IUPAC2-(4-bromo-2-fluorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1c1ccc(Br)cc1F
InChIInChI=1S/C14H13BrFNO2/c15-8-5-6-12(11(16)7-8)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7,9-10H,1-4H2
InChIKeyNFCWCXBKBKSNJJ-UHFFFAOYSA-N
MW326.17 g/mol
LogP3.27
Rot. Bonds1

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

2-(4-bromo-2-fluorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 12906565) has the molecular formula C14H13BrFNO2 and a molecular weight of 326.17 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID12906565
Molecular FormulaC14H13BrFNO2
Molecular Weight326.17 g/mol
Exact Mass325.01
IUPAC Name2-(4-bromo-2-fluorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1c1ccc(Br)cc1F
InChIInChI=1S/C14H13BrFNO2/c15-8-5-6-12(11(16)7-8)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7,9-10H,1-4H2
InChIKeyNFCWCXBKBKSNJJ-UHFFFAOYSA-N
XLogP3.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 12906565) is 2-(4-bromo-2-fluorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1c1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is NFCWCXBKBKSNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2/c15-8-5-6-12(11(16)7-8)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7,9-10H,1-4H2.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(4-bromo-2-fluorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 326.17 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 12906565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).