4-(2,2,2-trifluoroethylsulfanyl)piperidine-1-carboxylic acid

C8H12F3NO2S — CID 87158909

IUPAC4-(2,2,2-trifluoroethylsulfanyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(SCC(F)(F)F)CC1
InChIInChI=1S/C8H12F3NO2S/c9-8(10,11)5-15-6-1-3-12(4-2-6)7(13)14/h6H,1-5H2,(H,13,14)
InChIKeyBHSYMDNYACBCQH-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.42
Rot. Bonds2

About 4-(2,2,2-trifluoroethylsulfanyl)piperidine-1-carboxylic acid

4-(2,2,2-trifluoroethylsulfanyl)piperidine-1-carboxylic acid (PubChem CID 87158909) has the molecular formula C8H12F3NO2S and a molecular weight of 243.25 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethylsulfanyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethylsulfanyl)piperidine-1-carboxylic acid
PubChem CID87158909
Molecular FormulaC8H12F3NO2S
Molecular Weight243.25 g/mol
Exact Mass243.05
IUPAC Name4-(2,2,2-trifluoroethylsulfanyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(SCC(F)(F)F)CC1
InChIInChI=1S/C8H12F3NO2S/c9-8(10,11)5-15-6-1-3-12(4-2-6)7(13)14/h6H,1-5H2,(H,13,14)
InChIKeyBHSYMDNYACBCQH-UHFFFAOYSA-N
XLogP2.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethylsulfanyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(2,2,2-trifluoroethylsulfanyl)piperidine-1-carboxylic acid (CID 87158909) is 4-(2,2,2-trifluoroethylsulfanyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroethylsulfanyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(2,2,2-trifluoroethylsulfanyl)piperidine-1-carboxylic acid is O=C(O)N1CCC(SCC(F)(F)F)CC1.
What is the InChIKey of 4-(2,2,2-trifluoroethylsulfanyl)piperidine-1-carboxylic acid?
The InChIKey is BHSYMDNYACBCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2S/c9-8(10,11)5-15-6-1-3-12(4-2-6)7(13)14/h6H,1-5H2,(H,13,14).
What are the key properties of 4-(2,2,2-trifluoroethylsulfanyl)piperidine-1-carboxylic acid?
4-(2,2,2-trifluoroethylsulfanyl)piperidine-1-carboxylic acid has a molecular weight of 243.25 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethylsulfanyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87158909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).