4-(trifluoromethylsulfanyl)piperazine-1-carboxylic acid

C6H9F3N2O2S — CID 87123284

IUPAC4-(trifluoromethylsulfanyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(SC(F)(F)F)CC1
InChIInChI=1S/C6H9F3N2O2S/c7-6(8,9)14-11-3-1-10(2-4-11)5(12)13/h1-4H2,(H,12,13)
InChIKeyCVJQRCPBVPNXOG-UHFFFAOYSA-N
MW230.21 g/mol
LogP1.45
Rot. Bonds1

About 4-(trifluoromethylsulfanyl)piperazine-1-carboxylic acid

4-(trifluoromethylsulfanyl)piperazine-1-carboxylic acid (PubChem CID 87123284) has the molecular formula C6H9F3N2O2S and a molecular weight of 230.21 g/mol. Its IUPAC name is 4-(trifluoromethylsulfanyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(trifluoromethylsulfanyl)piperazine-1-carboxylic acid
PubChem CID87123284
Molecular FormulaC6H9F3N2O2S
Molecular Weight230.21 g/mol
Exact Mass230.03
IUPAC Name4-(trifluoromethylsulfanyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(SC(F)(F)F)CC1
InChIInChI=1S/C6H9F3N2O2S/c7-6(8,9)14-11-3-1-10(2-4-11)5(12)13/h1-4H2,(H,12,13)
InChIKeyCVJQRCPBVPNXOG-UHFFFAOYSA-N
XLogP1.45
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfanyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(trifluoromethylsulfanyl)piperazine-1-carboxylic acid (CID 87123284) is 4-(trifluoromethylsulfanyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(trifluoromethylsulfanyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(trifluoromethylsulfanyl)piperazine-1-carboxylic acid is O=C(O)N1CCN(SC(F)(F)F)CC1.
What is the InChIKey of 4-(trifluoromethylsulfanyl)piperazine-1-carboxylic acid?
The InChIKey is CVJQRCPBVPNXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O2S/c7-6(8,9)14-11-3-1-10(2-4-11)5(12)13/h1-4H2,(H,12,13).
What are the key properties of 4-(trifluoromethylsulfanyl)piperazine-1-carboxylic acid?
4-(trifluoromethylsulfanyl)piperazine-1-carboxylic acid has a molecular weight of 230.21 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfanyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 87123284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).