2-bromo-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone

C25H25BrF6N2O2 — CID 86647193

About 2-bromo-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone

2-bromo-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone (PubChem CID 86647193) has the molecular formula C25H25BrF6N2O2 and a molecular weight of 579.38 g/mol. Its IUPAC name is 2-bromo-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-bromo-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone
• PubChem CID: 86647193
• Molecular Formula: C25H25BrF6N2O2
• Molecular Weight: 579.38 g/mol
• Exact Mass: 578.10
• IUPAC Name: 2-bromo-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone
• SMILES: CC=Cc1cc(C(OCc2ccccc2)(C(F)(F)F)C(F)(F)F)ccc1N1CCN(C(=O)CBr)CC1
• InChI: InChI=1S/C25H25BrF6N2O2/c1-2-6-19-15-20(9-10-21(19)33-11-13-34(14-12-33)22(35)16-26)23(24(27,28)29,25(30,31)32)36-17-18-7-4-3-5-8-18/h2-10,15H,11-14,16-17H2,1H3
• InChIKey: URRNHPMIXXMLQM-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.38
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
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 2-bromo-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-bromo-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone (CID 86647193) is 2-bromo-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-bromo-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-bromo-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone is CC=Cc1cc(C(OCc2ccccc2)(C(F)(F)F)C(F)(F)F)ccc1N1CCN(C(=O)CBr)CC1.

What is the InChIKey of 2-bromo-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone?

The InChIKey is URRNHPMIXXMLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrF6N2O2/c1-2-6-19-15-20(9-10-21(19)33-11-13-34(14-12-33)22(35)16-26)23(24(27,28)29,25(30,31)32)36-17-18-7-4-3-5-8-18/h2-10,15H,11-14,16-17H2,1H3.

What are the key properties of 2-bromo-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone?

2-bromo-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone has a molecular weight of 579.38 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-prop-1-enylphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 86647193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).