[3-[2-[7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate

C29H39BrF6O3 — CID 73126767

About [3-[2-[7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate

[3-[2-[7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate (PubChem CID 73126767) has the molecular formula C29H39BrF6O3 and a molecular weight of 629.52 g/mol. Its IUPAC name is [3-[2-[7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate.

Molecular Properties

• Compound Name: [3-[2-[7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate
• PubChem CID: 73126767
• Molecular Formula: C29H39BrF6O3
• Molecular Weight: 629.52 g/mol
• Exact Mass: 628.20
• IUPAC Name: [3-[2-[7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate
• SMILES: C=C1CCC(OC(=O)CBr)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C29H39BrF6O3/c1-18-8-11-22(39-25(37)17-30)16-21(18)10-9-20-7-5-14-26(3)23(12-13-24(20)26)19(2)6-4-15-27(38,28(31,32)33)29(34,35)36/h9-10,19,22-24,38H,1,4-8,11-17H2,2-3H3
• InChIKey: QXAYBNSWCYMGMT-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.52
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate?

The IUPAC name of [3-[2-[7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate (CID 73126767) is [3-[2-[7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate.

What is the SMILES notation for [3-[2-[7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate?

The canonical SMILES for [3-[2-[7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate is C=C1CCC(OC(=O)CBr)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(O)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of [3-[2-[7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate?

The InChIKey is QXAYBNSWCYMGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39BrF6O3/c1-18-8-11-22(39-25(37)17-30)16-21(18)10-9-20-7-5-14-26(3)23(12-13-24(20)26)19(2)6-4-15-27(38,28(31,32)33)29(34,35)36/h9-10,19,22-24,38H,1,4-8,11-17H2,2-3H3.

What are the key properties of [3-[2-[7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate?

[3-[2-[7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate has a molecular weight of 629.52 g/mol, XLogP of 8.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate is sourced from PubChem (CID 73126767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).