(3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(3aS)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1R)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanone;1-(4-chlorophenyl)cyclobutane-1-carbonitrile;1-[1-(4-chlorophenyl)cyclobutyl]ethanone;molecular bromine

C97H107B2Br5Cl5N3O4 — CID 161082202

IUPAC(3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(3aS)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1R)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanone;1-(4-chlorophenyl)cyclobutane-1-carbonitrile;1-[1-(4-chlorophenyl)cyclobutyl]ethanone;molecular bromine
SMILESBrBr.CB1CC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN12.CB1CC(c2ccccc2)(c2ccccc2)[C@H]2CCCN12.CC(=O)C1(c2ccc(Cl)cc2)CCC1.N#CC1(c2ccc(Cl)cc2)CCC1.O=C(CBr)C1(c2ccc(Cl)cc2)CCC1.O[C@@H](CBr)C1(c2ccc(Cl)cc2)CCC1.O[C@H](CBr)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/2C19H22BN.2C12H14BrClO.C12H12BrClO.C12H13ClO.C11H10ClN.Br2/c2*1-20-15-19(16-9-4-2-5-10-16,17-11-6-3-7-12-17)18-13-8-14-21(18)20;3*13-8-11(15)12(6-1-7-12)9-2-4-10(14)5-3-9;1-9(14)12(7-2-8-12)10-3-5-11(13)6-4-10;12-10-4-2-9(3-5-10)11(8-13)6-1-7-11;1-2/h2*2-7,9-12,18H,8,13-15H2,1H3;2*2-5,11,15H,1,6-8H2;2-5H,1,6-8H2;3-6H,2,7-8H2,1H3;2-5H,1,6-7H2;/t2*18-;2*11-;;;;/m1010..../s1
InChIKeyUGBDFTPOZBKFAH-HYLQPDFJSA-N
MW1977.35 g/mol
LogP27.23
Rot. Bonds16

About (3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(3aS)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1R)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanone;1-(4-chlorophenyl)cyclobutane-1-carbonitrile;1-[1-(4-chlorophenyl)cyclobutyl]ethanone;molecular bromine

(3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(3aS)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1R)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanone;1-(4-chlorophenyl)cyclobutane-1-carbonitrile;1-[1-(4-chlorophenyl)cyclobutyl]ethanone;molecular bromine (PubChem CID 161082202) has the molecular formula C97H107B2Br5Cl5N3O4 and a molecular weight of 1977.35 g/mol. Its IUPAC name is (3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(3aS)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1R)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanone;1-(4-chlorophenyl)cyclobutane-1-carbonitrile;1-[1-(4-chlorophenyl)cyclobutyl]ethanone;molecular bromine.

Molecular Properties

Compound Name(3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(3aS)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1R)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanone;1-(4-chlorophenyl)cyclobutane-1-carbonitrile;1-[1-(4-chlorophenyl)cyclobutyl]ethanone;molecular bromine
PubChem CID161082202
Molecular FormulaC97H107B2Br5Cl5N3O4
Molecular Weight1977.35 g/mol
Exact Mass1969.28
IUPAC Name(3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(3aS)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1R)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanone;1-(4-chlorophenyl)cyclobutane-1-carbonitrile;1-[1-(4-chlorophenyl)cyclobutyl]ethanone;molecular bromine
SMILESBrBr.CB1CC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN12.CB1CC(c2ccccc2)(c2ccccc2)[C@H]2CCCN12.CC(=O)C1(c2ccc(Cl)cc2)CCC1.N#CC1(c2ccc(Cl)cc2)CCC1.O=C(CBr)C1(c2ccc(Cl)cc2)CCC1.O[C@@H](CBr)C1(c2ccc(Cl)cc2)CCC1.O[C@H](CBr)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/2C19H22BN.2C12H14BrClO.C12H12BrClO.C12H13ClO.C11H10ClN.Br2/c2*1-20-15-19(16-9-4-2-5-10-16,17-11-6-3-7-12-17)18-13-8-14-21(18)20;3*13-8-11(15)12(6-1-7-12)9-2-4-10(14)5-3-9;1-9(14)12(7-2-8-12)10-3-5-11(13)6-4-10;12-10-4-2-9(3-5-10)11(8-13)6-1-7-11;1-2/h2*2-7,9-12,18H,8,13-15H2,1H3;2*2-5,11,15H,1,6-8H2;2-5H,1,6-8H2;3-6H,2,7-8H2,1H3;2-5H,1,6-7H2;/t2*18-;2*11-;;;;/m1010..../s1
InChIKeyUGBDFTPOZBKFAH-HYLQPDFJSA-N
XLogP27.23
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001977.35
LogP ≤ 527.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(3aS)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1R)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanone;1-(4-chlorophenyl)cyclobutane-1-carbonitrile;1-[1-(4-chlorophenyl)cyclobutyl]ethanone;molecular bromine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(3aS)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1R)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanone;1-(4-chlorophenyl)cyclobutane-1-carbonitrile;1-[1-(4-chlorophenyl)cyclobutyl]ethanone;molecular bromine?
The IUPAC name of (3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(3aS)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1R)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanone;1-(4-chlorophenyl)cyclobutane-1-carbonitrile;1-[1-(4-chlorophenyl)cyclobutyl]ethanone;molecular bromine (CID 161082202) is (3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(3aS)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1R)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanone;1-(4-chlorophenyl)cyclobutane-1-carbonitrile;1-[1-(4-chlorophenyl)cyclobutyl]ethanone;molecular bromine.
What is the SMILES notation for (3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(3aS)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1R)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanone;1-(4-chlorophenyl)cyclobutane-1-carbonitrile;1-[1-(4-chlorophenyl)cyclobutyl]ethanone;molecular bromine?
The canonical SMILES for (3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(3aS)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1R)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanone;1-(4-chlorophenyl)cyclobutane-1-carbonitrile;1-[1-(4-chlorophenyl)cyclobutyl]ethanone;molecular bromine is BrBr.CB1CC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN12.CB1CC(c2ccccc2)(c2ccccc2)[C@H]2CCCN12.CC(=O)C1(c2ccc(Cl)cc2)CCC1.N#CC1(c2ccc(Cl)cc2)CCC1.O=C(CBr)C1(c2ccc(Cl)cc2)CCC1.O[C@@H](CBr)C1(c2ccc(Cl)cc2)CCC1.O[C@H](CBr)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of (3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(3aS)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1R)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanone;1-(4-chlorophenyl)cyclobutane-1-carbonitrile;1-[1-(4-chlorophenyl)cyclobutyl]ethanone;molecular bromine?
The InChIKey is UGBDFTPOZBKFAH-HYLQPDFJSA-N. The full InChI is InChI=1S/2C19H22BN.2C12H14BrClO.C12H12BrClO.C12H13ClO.C11H10ClN.Br2/c2*1-20-15-19(16-9-4-2-5-10-16,17-11-6-3-7-12-17)18-13-8-14-21(18)20;3*13-8-11(15)12(6-1-7-12)9-2-4-10(14)5-3-9;1-9(14)12(7-2-8-12)10-3-5-11(13)6-4-10;12-10-4-2-9(3-5-10)11(8-13)6-1-7-11;1-2/h2*2-7,9-12,18H,8,13-15H2,1H3;2*2-5,11,15H,1,6-8H2;2-5H,1,6-8H2;3-6H,2,7-8H2,1H3;2-5H,1,6-7H2;/t2*18-;2*11-;;;;/m1010..../s1.
What are the key properties of (3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(3aS)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1R)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanone;1-(4-chlorophenyl)cyclobutane-1-carbonitrile;1-[1-(4-chlorophenyl)cyclobutyl]ethanone;molecular bromine?
(3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(3aS)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1R)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanone;1-(4-chlorophenyl)cyclobutane-1-carbonitrile;1-[1-(4-chlorophenyl)cyclobutyl]ethanone;molecular bromine has a molecular weight of 1977.35 g/mol, XLogP of 27.23, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(3aS)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydro-2H-pyrrolo[2,1-e]azaborole;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1R)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanone;1-(4-chlorophenyl)cyclobutane-1-carbonitrile;1-[1-(4-chlorophenyl)cyclobutyl]ethanone;molecular bromine is sourced from PubChem (CID 161082202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).