1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid

C11H16F3NO3S — CID 120512705

IUPAC1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(CSCC(F)(F)F)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C11H16F3NO3S/c12-11(13,14)7-19-6-8(16)15-10(9(17)18)4-2-1-3-5-10/h1-7H2,(H,15,16)(H,17,18)
InChIKeyUDIPDUZEJLZEHW-UHFFFAOYSA-N
MW299.31 g/mol
LogP2.19
Rot. Bonds5

About 1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid

1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 120512705) has the molecular formula C11H16F3NO3S and a molecular weight of 299.31 g/mol. Its IUPAC name is 1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID120512705
Molecular FormulaC11H16F3NO3S
Molecular Weight299.31 g/mol
Exact Mass299.08
IUPAC Name1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(CSCC(F)(F)F)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C11H16F3NO3S/c12-11(13,14)7-19-6-8(16)15-10(9(17)18)4-2-1-3-5-10/h1-7H2,(H,15,16)(H,17,18)
InChIKeyUDIPDUZEJLZEHW-UHFFFAOYSA-N
XLogP2.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid (CID 120512705) is 1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid is O=C(CSCC(F)(F)F)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is UDIPDUZEJLZEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO3S/c12-11(13,14)7-19-6-8(16)15-10(9(17)18)4-2-1-3-5-10/h1-7H2,(H,15,16)(H,17,18).
What are the key properties of 1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid?
1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 299.31 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120512705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).