(4-bromophenyl) 5-fluoro-1,3-dihydroisoindole-2-carboxylate

C15H11BrFNO2 — CID 90283918

IUPAC(4-bromophenyl) 5-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(Oc1ccc(Br)cc1)N1Cc2ccc(F)cc2C1
InChIInChI=1S/C15H11BrFNO2/c16-12-2-5-14(6-3-12)20-15(19)18-8-10-1-4-13(17)7-11(10)9-18/h1-7H,8-9H2
InChIKeyYCNJKVUBYWJJAQ-UHFFFAOYSA-N
MW336.16 g/mol
LogP4.10
Rot. Bonds1

About (4-bromophenyl) 5-fluoro-1,3-dihydroisoindole-2-carboxylate

(4-bromophenyl) 5-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 90283918) has the molecular formula C15H11BrFNO2 and a molecular weight of 336.16 g/mol. Its IUPAC name is (4-bromophenyl) 5-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl) 5-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID90283918
Molecular FormulaC15H11BrFNO2
Molecular Weight336.16 g/mol
Exact Mass335.00
IUPAC Name(4-bromophenyl) 5-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(Oc1ccc(Br)cc1)N1Cc2ccc(F)cc2C1
InChIInChI=1S/C15H11BrFNO2/c16-12-2-5-14(6-3-12)20-15(19)18-8-10-1-4-13(17)7-11(10)9-18/h1-7H,8-9H2
InChIKeyYCNJKVUBYWJJAQ-UHFFFAOYSA-N
XLogP4.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4-bromophenyl) 5-fluoro-1,3-dihydroisoindole-2-carboxylate 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 (4-bromophenyl) 5-fluoro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of (4-bromophenyl) 5-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 90283918) is (4-bromophenyl) 5-fluoro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for (4-bromophenyl) 5-fluoro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for (4-bromophenyl) 5-fluoro-1,3-dihydroisoindole-2-carboxylate is O=C(Oc1ccc(Br)cc1)N1Cc2ccc(F)cc2C1.
What is the InChIKey of (4-bromophenyl) 5-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is YCNJKVUBYWJJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO2/c16-12-2-5-14(6-3-12)20-15(19)18-8-10-1-4-13(17)7-11(10)9-18/h1-7H,8-9H2.
What are the key properties of (4-bromophenyl) 5-fluoro-1,3-dihydroisoindole-2-carboxylate?
(4-bromophenyl) 5-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 336.16 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 5-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 90283918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).