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

C8H12F3N3S — CID 116615449

IUPAC2-pyrazol-1-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESFC(F)(F)SCCNCCn1cccn1
InChIInChI=1S/C8H12F3N3S/c9-8(10,11)15-7-4-12-3-6-14-5-1-2-13-14/h1-2,5,12H,3-4,6-7H2
InChIKeyRJBDLJDACXNYCZ-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.73
Rot. Bonds6

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

2-pyrazol-1-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (PubChem CID 116615449) has the molecular formula C8H12F3N3S and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-pyrazol-1-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.

Molecular Properties

Compound Name2-pyrazol-1-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
PubChem CID116615449
Molecular FormulaC8H12F3N3S
Molecular Weight239.27 g/mol
Exact Mass239.07
IUPAC Name2-pyrazol-1-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESFC(F)(F)SCCNCCn1cccn1
InChIInChI=1S/C8H12F3N3S/c9-8(10,11)15-7-4-12-3-6-14-5-1-2-13-14/h1-2,5,12H,3-4,6-7H2
InChIKeyRJBDLJDACXNYCZ-UHFFFAOYSA-N
XLogP1.73
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-pyrazol-1-ylethylamino)ethylsulfanyl]propan-1-ol
CID 106310344
N-(2-iodoethyl)-2-pyrazol-1-ylethanamine
CID 114505529
2-(2-methylimidazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 106429372
N-(2-pyrazol-1-ylethyl)pentan-1-amine
CID 61459569
N-(2-pyrazol-1-ylethyl)nonan-1-amine
CID 61463027
5-chloro-N-(2-pyrazol-1-ylethyl)pentan-1-amine
CID 107319937
6-chloro-N-(2-pyrazol-1-ylethyl)hexan-1-amine
CID 107845447
1-(4,4,4-trifluorobutyl)pyrazole
CID 115518539
2-pyrrolidin-1-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 116615541
3,3-dimethyl-N-(3-pyrazol-1-ylpropyl)butan-1-amine
CID 115612293
3-(2-pyrazol-1-ylethylamino)propanamide
CID 61463114
2-(1-methylpiperidin-4-yl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 114515462

Frequently Asked Questions

What is the IUPAC name of 2-pyrazol-1-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The IUPAC name of 2-pyrazol-1-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (CID 116615449) is 2-pyrazol-1-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.
What is the SMILES notation for 2-pyrazol-1-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The canonical SMILES for 2-pyrazol-1-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is FC(F)(F)SCCNCCn1cccn1.
What is the InChIKey of 2-pyrazol-1-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The InChIKey is RJBDLJDACXNYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S/c9-8(10,11)15-7-4-12-3-6-14-5-1-2-13-14/h1-2,5,12H,3-4,6-7H2.
What are the key properties of 2-pyrazol-1-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
2-pyrazol-1-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine has a molecular weight of 239.27 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrazol-1-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is sourced from PubChem (CID 116615449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).