2-(1-bromo-2,2,2-trifluoroethyl)-1-chloro-4-fluorobenzene;1-(2-chloro-5-fluorophenyl)-2,2,2-trifluoroethanol

C16H9BrCl2F8O — CID 162188494

About 2-(1-bromo-2,2,2-trifluoroethyl)-1-chloro-4-fluorobenzene;1-(2-chloro-5-fluorophenyl)-2,2,2-trifluoroethanol

2-(1-bromo-2,2,2-trifluoroethyl)-1-chloro-4-fluorobenzene;1-(2-chloro-5-fluorophenyl)-2,2,2-trifluoroethanol (PubChem CID 162188494) has the molecular formula C16H9BrCl2F8O and a molecular weight of 520.04 g/mol. Its IUPAC name is 2-(1-bromo-2,2,2-trifluoroethyl)-1-chloro-4-fluorobenzene;1-(2-chloro-5-fluorophenyl)-2,2,2-trifluoroethanol.

Molecular Properties

• Compound Name: 2-(1-bromo-2,2,2-trifluoroethyl)-1-chloro-4-fluorobenzene;1-(2-chloro-5-fluorophenyl)-2,2,2-trifluoroethanol
• PubChem CID: 162188494
• Molecular Formula: C16H9BrCl2F8O
• Molecular Weight: 520.04 g/mol
• Exact Mass: 517.91
• IUPAC Name: 2-(1-bromo-2,2,2-trifluoroethyl)-1-chloro-4-fluorobenzene;1-(2-chloro-5-fluorophenyl)-2,2,2-trifluoroethanol
• SMILES: Fc1ccc(Cl)c(C(Br)C(F)(F)F)c1.OC(c1cc(F)ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H4BrClF4.C8H5ClF4O/c9-7(8(12,13)14)5-3-4(11)1-2-6(5)10;9-6-2-1-4(10)3-5(6)7(14)8(11,12)13/h1-3,7H;1-3,7,14H
• InChIKey: ZPZBZJZIVIIKDH-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.04
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2,2,2-trifluoroethyl)-1-chloro-4-fluorobenzene;1-(2-chloro-5-fluorophenyl)-2,2,2-trifluoroethanol?

The IUPAC name of 2-(1-bromo-2,2,2-trifluoroethyl)-1-chloro-4-fluorobenzene;1-(2-chloro-5-fluorophenyl)-2,2,2-trifluoroethanol (CID 162188494) is 2-(1-bromo-2,2,2-trifluoroethyl)-1-chloro-4-fluorobenzene;1-(2-chloro-5-fluorophenyl)-2,2,2-trifluoroethanol.

What is the SMILES notation for 2-(1-bromo-2,2,2-trifluoroethyl)-1-chloro-4-fluorobenzene;1-(2-chloro-5-fluorophenyl)-2,2,2-trifluoroethanol?

The canonical SMILES for 2-(1-bromo-2,2,2-trifluoroethyl)-1-chloro-4-fluorobenzene;1-(2-chloro-5-fluorophenyl)-2,2,2-trifluoroethanol is Fc1ccc(Cl)c(C(Br)C(F)(F)F)c1.OC(c1cc(F)ccc1Cl)C(F)(F)F.

What is the InChIKey of 2-(1-bromo-2,2,2-trifluoroethyl)-1-chloro-4-fluorobenzene;1-(2-chloro-5-fluorophenyl)-2,2,2-trifluoroethanol?

The InChIKey is ZPZBZJZIVIIKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClF4.C8H5ClF4O/c9-7(8(12,13)14)5-3-4(11)1-2-6(5)10;9-6-2-1-4(10)3-5(6)7(14)8(11,12)13/h1-3,7H;1-3,7,14H.

What are the key properties of 2-(1-bromo-2,2,2-trifluoroethyl)-1-chloro-4-fluorobenzene;1-(2-chloro-5-fluorophenyl)-2,2,2-trifluoroethanol?

2-(1-bromo-2,2,2-trifluoroethyl)-1-chloro-4-fluorobenzene;1-(2-chloro-5-fluorophenyl)-2,2,2-trifluoroethanol has a molecular weight of 520.04 g/mol, XLogP of 7.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-bromo-2,2,2-trifluoroethyl)-1-chloro-4-fluorobenzene;1-(2-chloro-5-fluorophenyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 162188494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).