1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine

C8H12F3N3S — CID 116617968

IUPAC1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine
SMILESCC(N)c1cnn(CCSC(F)(F)F)c1
InChIInChI=1S/C8H12F3N3S/c1-6(12)7-4-13-14(5-7)2-3-15-8(9,10)11/h4-6H,2-3,12H2,1H3
InChIKeyFJLGPRAJXIISNX-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.16
Rot. Bonds4

About 1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine

1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine (PubChem CID 116617968) has the molecular formula C8H12F3N3S and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine
PubChem CID116617968
Molecular FormulaC8H12F3N3S
Molecular Weight239.27 g/mol
Exact Mass239.07
IUPAC Name1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine
SMILESCC(N)c1cnn(CCSC(F)(F)F)c1
InChIInChI=1S/C8H12F3N3S/c1-6(12)7-4-13-14(5-7)2-3-15-8(9,10)11/h4-6H,2-3,12H2,1H3
InChIKeyFJLGPRAJXIISNX-UHFFFAOYSA-N
XLogP2.16
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine?
The IUPAC name of 1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine (CID 116617968) is 1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine is CC(N)c1cnn(CCSC(F)(F)F)c1.
What is the InChIKey of 1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine?
The InChIKey is FJLGPRAJXIISNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S/c1-6(12)7-4-13-14(5-7)2-3-15-8(9,10)11/h4-6H,2-3,12H2,1H3.
What are the key properties of 1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine?
1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine has a molecular weight of 239.27 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine is sourced from PubChem (CID 116617968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).