[2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate

C23H25Cl2F3O2 — CID 91744536

IUPAC[2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCC(C)(C)CC(C)(C)c1ccc(OC(=O)C(F)(F)F)c(Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C23H25Cl2F3O2/c1-21(2,3)13-22(4,5)16-7-9-19(30-20(29)23(26,27)28)15(11-16)10-14-6-8-17(24)12-18(14)25/h6-9,11-12H,10,13H2,1-5H3
InChIKeyLJZRBDNQICQXDJ-UHFFFAOYSA-N
MW461.35 g/mol
LogP7.77
Rot. Bonds5

About [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate

[2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 91744536) has the molecular formula C23H25Cl2F3O2 and a molecular weight of 461.35 g/mol. Its IUPAC name is [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate
PubChem CID91744536
Molecular FormulaC23H25Cl2F3O2
Molecular Weight461.35 g/mol
Exact Mass460.12
IUPAC Name[2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCC(C)(C)CC(C)(C)c1ccc(OC(=O)C(F)(F)F)c(Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C23H25Cl2F3O2/c1-21(2,3)13-22(4,5)16-7-9-19(30-20(29)23(26,27)28)15(11-16)10-14-6-8-17(24)12-18(14)25/h6-9,11-12H,10,13H2,1-5H3
InChIKeyLJZRBDNQICQXDJ-UHFFFAOYSA-N
XLogP7.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.35
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate (CID 91744536) is [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate is CC(C)(C)CC(C)(C)c1ccc(OC(=O)C(F)(F)F)c(Cc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is LJZRBDNQICQXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2F3O2/c1-21(2,3)13-22(4,5)16-7-9-19(30-20(29)23(26,27)28)15(11-16)10-14-6-8-17(24)12-18(14)25/h6-9,11-12H,10,13H2,1-5H3.
What are the key properties of [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate?
[2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 461.35 g/mol, XLogP of 7.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91744536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).