tert-butyl 2-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]acetate;tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate

C40H39Cl3F6O5 — CID 158393476

About tert-butyl 2-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]acetate;tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate

tert-butyl 2-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]acetate;tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate (PubChem CID 158393476) has the molecular formula C40H39Cl3F6O5 and a molecular weight of 820.09 g/mol. Its IUPAC name is tert-butyl 2-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]acetate;tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]acetate;tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate
• PubChem CID: 158393476
• Molecular Formula: C40H39Cl3F6O5
• Molecular Weight: 820.09 g/mol
• Exact Mass: 818.18
• IUPAC Name: tert-butyl 2-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]acetate;tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate
• SMILES: CC(C)(C)OC(=O)Cc1ccc(C(Cl)(c2ccc(Cl)cc2)C(F)(F)F)cc1.CC(C)(C)OC(=O)Cc1ccc(C(O)(c2ccc(Cl)cc2)C(F)(F)F)cc1
• InChI: InChI=1S/C20H19Cl2F3O2.C20H20ClF3O3/c1-18(2,3)27-17(26)12-13-4-6-14(7-5-13)19(22,20(23,24)25)15-8-10-16(21)11-9-15;1-18(2,3)27-17(25)12-13-4-6-14(7-5-13)19(26,20(22,23)24)15-8-10-16(21)11-9-15/h4-11H,12H2,1-3H3;4-11,26H,12H2,1-3H3
• InChIKey: GXGICSJZXUYDTG-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.09
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]acetate;tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate?

The IUPAC name of tert-butyl 2-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]acetate;tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate (CID 158393476) is tert-butyl 2-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]acetate;tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]acetate;tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate?

The canonical SMILES for tert-butyl 2-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]acetate;tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate is CC(C)(C)OC(=O)Cc1ccc(C(Cl)(c2ccc(Cl)cc2)C(F)(F)F)cc1.CC(C)(C)OC(=O)Cc1ccc(C(O)(c2ccc(Cl)cc2)C(F)(F)F)cc1.

What is the InChIKey of tert-butyl 2-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]acetate;tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate?

The InChIKey is GXGICSJZXUYDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2F3O2.C20H20ClF3O3/c1-18(2,3)27-17(26)12-13-4-6-14(7-5-13)19(22,20(23,24)25)15-8-10-16(21)11-9-15;1-18(2,3)27-17(25)12-13-4-6-14(7-5-13)19(26,20(22,23)24)15-8-10-16(21)11-9-15/h4-11H,12H2,1-3H3;4-11,26H,12H2,1-3H3.

What are the key properties of tert-butyl 2-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]acetate;tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate?

tert-butyl 2-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]acetate;tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate has a molecular weight of 820.09 g/mol, XLogP of 11.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]acetate;tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate is sourced from PubChem (CID 158393476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).