2-bromo-1-[(3R)-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazin-1-yl]ethanone

C21H25BrF6N2O3 — CID 86647202

About 2-bromo-1-[(3R)-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazin-1-yl]ethanone

2-bromo-1-[(3R)-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazin-1-yl]ethanone (PubChem CID 86647202) has the molecular formula C21H25BrF6N2O3 and a molecular weight of 547.33 g/mol. Its IUPAC name is 2-bromo-1-[(3R)-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-bromo-1-[(3R)-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazin-1-yl]ethanone
• PubChem CID: 86647202
• Molecular Formula: C21H25BrF6N2O3
• Molecular Weight: 547.33 g/mol
• Exact Mass: 546.10
• IUPAC Name: 2-bromo-1-[(3R)-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazin-1-yl]ethanone
• SMILES: C/C=C\c1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1N1CCN(C(=O)CBr)C[C@H]1C
• InChI: InChI=1S/C21H25BrF6N2O3/c1-4-5-15-10-16(19(20(23,24)25,21(26,27)28)33-13-32-3)6-7-17(15)30-9-8-29(12-14(30)2)18(31)11-22/h4-7,10,14H,8-9,11-13H2,1-3H3/b5-4-/t14-/m1/s1
• InChIKey: YIQZADQWQIFXCM-ZRUQZJFASA-N
• XLogP: 5.09
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.33
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(3R)-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazin-1-yl]ethanone?

The IUPAC name of 2-bromo-1-[(3R)-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazin-1-yl]ethanone (CID 86647202) is 2-bromo-1-[(3R)-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazin-1-yl]ethanone.

What is the SMILES notation for 2-bromo-1-[(3R)-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazin-1-yl]ethanone?

The canonical SMILES for 2-bromo-1-[(3R)-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazin-1-yl]ethanone is C/C=C\c1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1N1CCN(C(=O)CBr)C[C@H]1C.

What is the InChIKey of 2-bromo-1-[(3R)-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazin-1-yl]ethanone?

The InChIKey is YIQZADQWQIFXCM-ZRUQZJFASA-N. The full InChI is InChI=1S/C21H25BrF6N2O3/c1-4-5-15-10-16(19(20(23,24)25,21(26,27)28)33-13-32-3)6-7-17(15)30-9-8-29(12-14(30)2)18(31)11-22/h4-7,10,14H,8-9,11-13H2,1-3H3/b5-4-/t14-/m1/s1.

What are the key properties of 2-bromo-1-[(3R)-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazin-1-yl]ethanone?

2-bromo-1-[(3R)-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazin-1-yl]ethanone has a molecular weight of 547.33 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[(3R)-4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 86647202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).