2-[(2-chlorophenyl)methyl-(trifluoromethylsulfonyl)amino]propanoic acid

C11H11ClF3NO4S — CID 23645755

IUPAC2-[(2-chlorophenyl)methyl-(trifluoromethylsulfonyl)amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11ClF3NO4S/c1-7(10(17)18)16(21(19,20)11(13,14)15)6-8-4-2-3-5-9(8)12/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyUKTHMORJKFEXQR-UHFFFAOYSA-N
MW345.73 g/mol
LogP2.46
Rot. Bonds5

About 2-[(2-chlorophenyl)methyl-(trifluoromethylsulfonyl)amino]propanoic acid

2-[(2-chlorophenyl)methyl-(trifluoromethylsulfonyl)amino]propanoic acid (PubChem CID 23645755) has the molecular formula C11H11ClF3NO4S and a molecular weight of 345.73 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-(trifluoromethylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-(trifluoromethylsulfonyl)amino]propanoic acid
PubChem CID23645755
Molecular FormulaC11H11ClF3NO4S
Molecular Weight345.73 g/mol
Exact Mass345.00
IUPAC Name2-[(2-chlorophenyl)methyl-(trifluoromethylsulfonyl)amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11ClF3NO4S/c1-7(10(17)18)16(21(19,20)11(13,14)15)6-8-4-2-3-5-9(8)12/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyUKTHMORJKFEXQR-UHFFFAOYSA-N
XLogP2.46
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.73
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-(trifluoromethylsulfonyl)amino]propanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl-(trifluoromethylsulfonyl)amino]propanoic acid (CID 23645755) is 2-[(2-chlorophenyl)methyl-(trifluoromethylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-(trifluoromethylsulfonyl)amino]propanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-(trifluoromethylsulfonyl)amino]propanoic acid is CC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-(trifluoromethylsulfonyl)amino]propanoic acid?
The InChIKey is UKTHMORJKFEXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO4S/c1-7(10(17)18)16(21(19,20)11(13,14)15)6-8-4-2-3-5-9(8)12/h2-5,7H,6H2,1H3,(H,17,18).
What are the key properties of 2-[(2-chlorophenyl)methyl-(trifluoromethylsulfonyl)amino]propanoic acid?
2-[(2-chlorophenyl)methyl-(trifluoromethylsulfonyl)amino]propanoic acid has a molecular weight of 345.73 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-(trifluoromethylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 23645755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).