2-[(4-chlorophenyl)methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]acetic acid

C13H13ClF3NO3S — CID 120517336

IUPAC2-[(4-chlorophenyl)methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Cl)cc1)C(=O)CSCC(F)(F)F
InChIInChI=1S/C13H13ClF3NO3S/c14-10-3-1-9(2-4-10)5-18(6-12(20)21)11(19)7-22-8-13(15,16)17/h1-4H,5-8H2,(H,20,21)
InChIKeyQWGGRPDFXRYFKY-UHFFFAOYSA-N
MW355.77 g/mol
LogP3.05
Rot. Bonds7

About 2-[(4-chlorophenyl)methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]acetic acid

2-[(4-chlorophenyl)methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]acetic acid (PubChem CID 120517336) has the molecular formula C13H13ClF3NO3S and a molecular weight of 355.77 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]acetic acid
PubChem CID120517336
Molecular FormulaC13H13ClF3NO3S
Molecular Weight355.77 g/mol
Exact Mass355.03
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Cl)cc1)C(=O)CSCC(F)(F)F
InChIInChI=1S/C13H13ClF3NO3S/c14-10-3-1-9(2-4-10)5-18(6-12(20)21)11(19)7-22-8-13(15,16)17/h1-4H,5-8H2,(H,20,21)
InChIKeyQWGGRPDFXRYFKY-UHFFFAOYSA-N
XLogP3.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.77
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid
CID 54901266
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
2-[carboxymethyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]acetic acid
CID 63650372
2-[(4-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]acetic acid
CID 119193487
2-[(2-butoxyacetyl)-[(4-chlorophenyl)methyl]amino]acetic acid
CID 119193563
3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]propanoic acid
CID 61006968
2-[(4-chlorophenyl)methyl-(4-prop-2-enoxybutanoyl)amino]acetic acid
CID 119193619
2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetic acid
CID 138002762
2-[3,3-dimethylbutanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197079
2-[benzyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid
CID 119197011
1-[(4-chlorophenyl)methyl]-1-methylhydrazine;2,2,2-trifluoroacetic acid
CID 24798854
2-[(4-chlorophenyl)methyl-(2,2-dimethylcyclopropanecarbonyl)amino]acetic acid
CID 120517344

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]acetic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]acetic acid (CID 120517336) is 2-[(4-chlorophenyl)methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]acetic acid is O=C(O)CN(Cc1ccc(Cl)cc1)C(=O)CSCC(F)(F)F.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]acetic acid?
The InChIKey is QWGGRPDFXRYFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO3S/c14-10-3-1-9(2-4-10)5-18(6-12(20)21)11(19)7-22-8-13(15,16)17/h1-4H,5-8H2,(H,20,21).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]acetic acid?
2-[(4-chlorophenyl)methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]acetic acid has a molecular weight of 355.77 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]acetic acid is sourced from PubChem (CID 120517336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).