2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-(4-methylphenyl)propanoate

C20H20Cl3FO2S — CID 123329662

IUPAC2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-(4-methylphenyl)propanoate
SMILESCc1ccc(CC(SCCc2ccc(F)cc2)C(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C20H20Cl3FO2S/c1-14-2-4-16(5-3-14)12-18(19(25)26-13-20(21,22)23)27-11-10-15-6-8-17(24)9-7-15/h2-9,18H,10-13H2,1H3
InChIKeyYNQUPUXLMCPCCF-UHFFFAOYSA-N
MW449.80 g/mol
LogP5.93
Rot. Bonds8

About 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-(4-methylphenyl)propanoate

2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-(4-methylphenyl)propanoate (PubChem CID 123329662) has the molecular formula C20H20Cl3FO2S and a molecular weight of 449.80 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-(4-methylphenyl)propanoate
PubChem CID123329662
Molecular FormulaC20H20Cl3FO2S
Molecular Weight449.80 g/mol
Exact Mass448.02
IUPAC Name2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-(4-methylphenyl)propanoate
SMILESCc1ccc(CC(SCCc2ccc(F)cc2)C(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C20H20Cl3FO2S/c1-14-2-4-16(5-3-14)12-18(19(25)26-13-20(21,22)23)27-11-10-15-6-8-17(24)9-7-15/h2-9,18H,10-13H2,1H3
InChIKeyYNQUPUXLMCPCCF-UHFFFAOYSA-N
XLogP5.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.80
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-(4-methylphenyl)propanoate with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl 2-([1,1'-biphenyl]-4-yl)-2-((trifluoromethyl)thio)pent-4-enoate
CID 126961890
Methyl 2-(3-fluoro-4-phenylphenyl)-2-methylsulfanylacetate
CID 12940077
2-[2-(4-Fluoro-phenyl)-ethylsulfanyl]-3-(4-hydroxymethyl-phenyl)-propionic acid 2,2,2-trichloro-ethyl ester
CID 44185046
3-Chloro-3-(4'-fluoro-4-biphenylyl)-butyric acid ethyl ester
CID 54062559
Ethyl 4-(4'-fluorobiphenyl-4-yl)-2-(methylsulfonyl)butanoate
CID 66577988
3-(4-Carboxymethyl-phenyl)-2-[2-(4-fluoro-phenyl)-ethylsulfanyl]-propionic acid 2,2,2-trichloro-ethyl ester
CID 66864630
2-[2-(4-Fluoro-phenyl)-ethylsulfanyl]-3-[4-(3-hydroxy-propyl)-phenyl]-propionic acid 2,2,2-trichloro-ethyl ester
CID 66864918
2-[2-(4-Fluoro-phenyl)-ethylsulfanyl]-3-(4-(2-hydroxy-ethyl)-phenyl)-propionic acid 2,2,2-trichloro-ethyl ester
CID 66865145
2,2,2-Trichloroethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-[2-(4-fluorophenyl)ethylsulfanyl]propanoate
CID 66865315
3-(4-Carboxymethyl-phenyl)-2-[2-(4-fluoro-phenyl)-ethanesulfonyl]-propionic acid 2,2,2-trichloro-ethyl ester
CID 66866218
Methyl 4-(4-fluorophenyl)sulfanyl-3-phenylbutanoate
CID 69980191
methyl (2S)-2-benzyl-3-(4-fluorophenyl)sulfanylpropanoate
CID 70865604

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-(4-methylphenyl)propanoate?
The IUPAC name of 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-(4-methylphenyl)propanoate (CID 123329662) is 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-(4-methylphenyl)propanoate?
The canonical SMILES for 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-(4-methylphenyl)propanoate is Cc1ccc(CC(SCCc2ccc(F)cc2)C(=O)OCC(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-(4-methylphenyl)propanoate?
The InChIKey is YNQUPUXLMCPCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3FO2S/c1-14-2-4-16(5-3-14)12-18(19(25)26-13-20(21,22)23)27-11-10-15-6-8-17(24)9-7-15/h2-9,18H,10-13H2,1H3.
What are the key properties of 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-(4-methylphenyl)propanoate?
2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-(4-methylphenyl)propanoate has a molecular weight of 449.80 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 123329662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).