2-(4-chlorophenyl)-3-methyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]butanoic acid

C19H18ClF3O2S — CID 56617015

IUPAC2-(4-chlorophenyl)-3-methyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]butanoic acid
SMILESCC(C)C(Cc1cccc(SC(F)(F)F)c1)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClF3O2S/c1-12(2)18(17(24)25,14-6-8-15(20)9-7-14)11-13-4-3-5-16(10-13)26-19(21,22)23/h3-10,12H,11H2,1-2H3,(H,24,25)
InChIKeyGDGCPXGUBVKFCP-UHFFFAOYSA-N
MW402.87 g/mol
LogP6.17
Rot. Bonds6

About 2-(4-chlorophenyl)-3-methyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]butanoic acid

2-(4-chlorophenyl)-3-methyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]butanoic acid (PubChem CID 56617015) has the molecular formula C19H18ClF3O2S and a molecular weight of 402.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-methyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-methyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]butanoic acid
PubChem CID56617015
Molecular FormulaC19H18ClF3O2S
Molecular Weight402.87 g/mol
Exact Mass402.07
IUPAC Name2-(4-chlorophenyl)-3-methyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]butanoic acid
SMILESCC(C)C(Cc1cccc(SC(F)(F)F)c1)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClF3O2S/c1-12(2)18(17(24)25,14-6-8-15(20)9-7-14)11-13-4-3-5-16(10-13)26-19(21,22)23/h3-10,12H,11H2,1-2H3,(H,24,25)
InChIKeyGDGCPXGUBVKFCP-UHFFFAOYSA-N
XLogP6.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.87
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-methyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]butanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-3-methyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]butanoic acid (CID 56617015) is 2-(4-chlorophenyl)-3-methyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-methyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]butanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-methyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]butanoic acid is CC(C)C(Cc1cccc(SC(F)(F)F)c1)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-methyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]butanoic acid?
The InChIKey is GDGCPXGUBVKFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3O2S/c1-12(2)18(17(24)25,14-6-8-15(20)9-7-14)11-13-4-3-5-16(10-13)26-19(21,22)23/h3-10,12H,11H2,1-2H3,(H,24,25).
What are the key properties of 2-(4-chlorophenyl)-3-methyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]butanoic acid?
2-(4-chlorophenyl)-3-methyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]butanoic acid has a molecular weight of 402.87 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-methyl-2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]butanoic acid is sourced from PubChem (CID 56617015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).