butyl 8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate

C18H21BrF3NO3 — CID 68729162

IUPACbutyl 8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate
SMILESCCCCOC(=O)N1CC2c3cc(Br)cc(C(F)(F)F)c3COC2(C)C1
InChIInChI=1S/C18H21BrF3NO3/c1-3-4-5-25-16(24)23-8-15-12-6-11(19)7-14(18(20,21)22)13(12)9-26-17(15,2)10-23/h6-7,15H,3-5,8-10H2,1-2H3
InChIKeyMZFJFDYSSUXLAN-UHFFFAOYSA-N
MW436.27 g/mol
LogP5.09
Rot. Bonds3

About butyl 8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate

butyl 8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate (PubChem CID 68729162) has the molecular formula C18H21BrF3NO3 and a molecular weight of 436.27 g/mol. Its IUPAC name is butyl 8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Namebutyl 8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate
PubChem CID68729162
Molecular FormulaC18H21BrF3NO3
Molecular Weight436.27 g/mol
Exact Mass435.07
IUPAC Namebutyl 8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate
SMILESCCCCOC(=O)N1CC2c3cc(Br)cc(C(F)(F)F)c3COC2(C)C1
InChIInChI=1S/C18H21BrF3NO3/c1-3-4-5-25-16(24)23-8-15-12-6-11(19)7-14(18(20,21)22)13(12)9-26-17(15,2)10-23/h6-7,15H,3-5,8-10H2,1-2H3
InChIKeyMZFJFDYSSUXLAN-UHFFFAOYSA-N
XLogP5.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.27
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of butyl 8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate (CID 68729162) is butyl 8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for butyl 8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for butyl 8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate is CCCCOC(=O)N1CC2c3cc(Br)cc(C(F)(F)F)c3COC2(C)C1.
What is the InChIKey of butyl 8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate?
The InChIKey is MZFJFDYSSUXLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrF3NO3/c1-3-4-5-25-16(24)23-8-15-12-6-11(19)7-14(18(20,21)22)13(12)9-26-17(15,2)10-23/h6-7,15H,3-5,8-10H2,1-2H3.
What are the key properties of butyl 8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate?
butyl 8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate has a molecular weight of 436.27 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 68729162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).