4-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pyridin-3-amine

C12H17F3N4S — CID 116616293

IUPAC4-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pyridin-3-amine
SMILESNc1cnccc1N1CCN(CCSC(F)(F)F)CC1
InChIInChI=1S/C12H17F3N4S/c13-12(14,15)20-8-7-18-3-5-19(6-4-18)11-1-2-17-9-10(11)16/h1-2,9H,3-8,16H2
InChIKeyXTWRRSHTMAGKEO-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.04
Rot. Bonds4

About 4-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pyridin-3-amine

4-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pyridin-3-amine (PubChem CID 116616293) has the molecular formula C12H17F3N4S and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pyridin-3-amine.

Molecular Properties

Compound Name4-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pyridin-3-amine
PubChem CID116616293
Molecular FormulaC12H17F3N4S
Molecular Weight306.36 g/mol
Exact Mass306.11
IUPAC Name4-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pyridin-3-amine
SMILESNc1cnccc1N1CCN(CCSC(F)(F)F)CC1
InChIInChI=1S/C12H17F3N4S/c13-12(14,15)20-8-7-18-3-5-19(6-4-18)11-1-2-17-9-10(11)16/h1-2,9H,3-8,16H2
InChIKeyXTWRRSHTMAGKEO-UHFFFAOYSA-N
XLogP2.04
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pyridin-3-amine?
The IUPAC name of 4-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pyridin-3-amine (CID 116616293) is 4-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pyridin-3-amine.
What is the SMILES notation for 4-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pyridin-3-amine?
The canonical SMILES for 4-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pyridin-3-amine is Nc1cnccc1N1CCN(CCSC(F)(F)F)CC1.
What is the InChIKey of 4-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pyridin-3-amine?
The InChIKey is XTWRRSHTMAGKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4S/c13-12(14,15)20-8-7-18-3-5-19(6-4-18)11-1-2-17-9-10(11)16/h1-2,9H,3-8,16H2.
What are the key properties of 4-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pyridin-3-amine?
4-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pyridin-3-amine has a molecular weight of 306.36 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]pyridin-3-amine is sourced from PubChem (CID 116616293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).