3-(4-chloro-3-fluorophenyl)-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid

C13H12ClF4NO3S — CID 120531611

IUPAC3-(4-chloro-3-fluorophenyl)-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)CSCC(F)(F)F)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H12ClF4NO3S/c14-8-2-1-7(3-9(8)15)10(4-12(21)22)19-11(20)5-23-6-13(16,17)18/h1-3,10H,4-6H2,(H,19,20)(H,21,22)
InChIKeyPAJBPXYBBNSLRU-UHFFFAOYSA-N
MW373.76 g/mol
LogP3.41
Rot. Bonds7

About 3-(4-chloro-3-fluorophenyl)-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid

3-(4-chloro-3-fluorophenyl)-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid (PubChem CID 120531611) has the molecular formula C13H12ClF4NO3S and a molecular weight of 373.76 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid
PubChem CID120531611
Molecular FormulaC13H12ClF4NO3S
Molecular Weight373.76 g/mol
Exact Mass373.02
IUPAC Name3-(4-chloro-3-fluorophenyl)-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)CSCC(F)(F)F)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H12ClF4NO3S/c14-8-2-1-7(3-9(8)15)10(4-12(21)22)19-11(20)5-23-6-13(16,17)18/h1-3,10H,4-6H2,(H,19,20)(H,21,22)
InChIKeyPAJBPXYBBNSLRU-UHFFFAOYSA-N
XLogP3.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.76
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid (CID 120531611) is 3-(4-chloro-3-fluorophenyl)-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid is O=C(O)CC(NC(=O)CSCC(F)(F)F)c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid?
The InChIKey is PAJBPXYBBNSLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF4NO3S/c14-8-2-1-7(3-9(8)15)10(4-12(21)22)19-11(20)5-23-6-13(16,17)18/h1-3,10H,4-6H2,(H,19,20)(H,21,22).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid?
3-(4-chloro-3-fluorophenyl)-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid has a molecular weight of 373.76 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 120531611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).