2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone

C₂₁H₃₁BrF₂O₂ — CID 123913789

About 2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone

2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone (PubChem CID 123913789) has the molecular formula C₂₁H₃₁BrF₂O₂ and a molecular weight of 433.38 g/mol. Its IUPAC name is 2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone
• PubChem CID: 123913789
• Molecular Formula: C₂₁H₃₁BrF₂O₂
• Molecular Weight: 433.38 g/mol
• Exact Mass: 432.15
• IUPAC Name: 2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone
• SMILES: CC=C1CC(O)(C(F)F)CCC1C1CCC2(C)C(CCC2C(=O)CBr)C1
• InChI: InChI=1S/C21H31BrF2O2/c1-3-13-11-21(26,19(23)24)9-7-16(13)14-6-8-20(2)15(10-14)4-5-17(20)18(25)12-22/h3,14-17,19,26H,4-12H2,1-2H3
• InChIKey: TZEWPFXNFHLBNB-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.38
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?

The IUPAC name of 2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone (CID 123913789) is 2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone.

What is the SMILES notation for 2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?

The canonical SMILES for 2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone is CC=C1CC(O)(C(F)F)CCC1C1CCC2(C)C(CCC2C(=O)CBr)C1.

What is the InChIKey of 2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?

The InChIKey is TZEWPFXNFHLBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrF2O2/c1-3-13-11-21(26,19(23)24)9-7-16(13)14-6-8-20(2)15(10-14)4-5-17(20)18(25)12-22/h3,14-17,19,26H,4-12H2,1-2H3.

What are the key properties of 2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?

2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone has a molecular weight of 433.38 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[5-[4-(difluoromethyl)-2-ethylidene-4-hydroxycyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone is sourced from PubChem (CID 123913789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123913789 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.