4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;benzyl (3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(4-hydroxyphenyl)ethanone;methane

C72H76BrF6N3O11 — CID 161329045

About 4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;benzyl (3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(4-hydroxyphenyl)ethanone;methane

4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;benzyl (3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(4-hydroxyphenyl)ethanone;methane (PubChem CID 161329045) has the molecular formula C72H76BrF6N3O11 and a molecular weight of 1353.30 g/mol. Its IUPAC name is 4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;benzyl (3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(4-hydroxyphenyl)ethanone;methane.

Molecular Properties

• Compound Name: 4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;benzyl (3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(4-hydroxyphenyl)ethanone;methane
• PubChem CID: 161329045
• Molecular Formula: C72H76BrF6N3O11
• Molecular Weight: 1353.30 g/mol
• Exact Mass: 1351.46
• IUPAC Name: 4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;benzyl (3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(4-hydroxyphenyl)ethanone;methane
• SMILES: C.O=C(CBr)c1ccc(O)cc1.O=C(CN1C[C@H]2CC(Oc3ccc(F)c(F)c3)C[C@H]2C1)c1ccc(O)cc1.O=C(OCc1ccccc1)N1C[C@H]2CC(Oc3ccc(F)c(F)c3)C[C@H]2C1.Oc1ccc(C(O)CN2C[C@H]3CC(Oc4ccc(F)c(F)c4)C[C@H]3C2)cc1
• InChI: InChI=1S/C21H23F2NO3.2C21H21F2NO3.C8H7BrO2.CH4/c2*22-19-6-5-17(9-20(19)23)27-18-7-14-10-24(11-15(14)8-18)12-21(26)13-1-3-16(25)4-2-13;22-19-7-6-17(10-20(19)23)27-18-8-15-11-24(12-16(15)9-18)21(25)26-13-14-4-2-1-3-5-14;9-5-8(11)6-1-3-7(10)4-2-6;/h1-6,9,14-15,18,21,25-26H,7-8,10-12H2;1-6,9,14-15,18,25H,7-8,10-12H2;1-7,10,15-16,18H,8-9,11-13H2;1-4,10H,5H2;1H4/t14-,15+,18?,21?;14-,15+,18?;15-,16+,18?
• InChIKey: VLEATISZPLKFIP-XUJXMVPSSA-N
• XLogP: 14.13
• TPSA: 178.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.30
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;benzyl (3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(4-hydroxyphenyl)ethanone;methane?

The IUPAC name of 4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;benzyl (3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(4-hydroxyphenyl)ethanone;methane (CID 161329045) is 4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;benzyl (3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(4-hydroxyphenyl)ethanone;methane.

What is the SMILES notation for 4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;benzyl (3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(4-hydroxyphenyl)ethanone;methane?

The canonical SMILES for 4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;benzyl (3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(4-hydroxyphenyl)ethanone;methane is C.O=C(CBr)c1ccc(O)cc1.O=C(CN1C[C@H]2CC(Oc3ccc(F)c(F)c3)C[C@H]2C1)c1ccc(O)cc1.O=C(OCc1ccccc1)N1C[C@H]2CC(Oc3ccc(F)c(F)c3)C[C@H]2C1.Oc1ccc(C(O)CN2C[C@H]3CC(Oc4ccc(F)c(F)c4)C[C@H]3C2)cc1.

What is the InChIKey of 4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;benzyl (3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(4-hydroxyphenyl)ethanone;methane?

The InChIKey is VLEATISZPLKFIP-XUJXMVPSSA-N. The full InChI is InChI=1S/C21H23F2NO3.2C21H21F2NO3.C8H7BrO2.CH4/c2*22-19-6-5-17(9-20(19)23)27-18-7-14-10-24(11-15(14)8-18)12-21(26)13-1-3-16(25)4-2-13;22-19-7-6-17(10-20(19)23)27-18-8-15-11-24(12-16(15)9-18)21(25)26-13-14-4-2-1-3-5-14;9-5-8(11)6-1-3-7(10)4-2-6;/h1-6,9,14-15,18,21,25-26H,7-8,10-12H2;1-6,9,14-15,18,25H,7-8,10-12H2;1-7,10,15-16,18H,8-9,11-13H2;1-4,10H,5H2;1H4/t14-,15+,18?,21?;14-,15+,18?;15-,16+,18?;;.

What are the key properties of 4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;benzyl (3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(4-hydroxyphenyl)ethanone;methane?

4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;benzyl (3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(4-hydroxyphenyl)ethanone;methane has a molecular weight of 1353.30 g/mol, XLogP of 14.13, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;benzyl (3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(4-hydroxyphenyl)ethanone;methane is sourced from PubChem (CID 161329045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).