2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]ethanamine

C8H12F3N3S — CID 62582317

IUPAC2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]ethanamine
SMILESCn1cc(SCCNCC(F)(F)F)cn1
InChIInChI=1S/C8H12F3N3S/c1-14-5-7(4-13-14)15-3-2-12-6-8(9,10)11/h4-5,12H,2-3,6H2,1H3
InChIKeySKRQRCOIUUGALY-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.66
Rot. Bonds5

About 2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]ethanamine

2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]ethanamine (PubChem CID 62582317) has the molecular formula C8H12F3N3S and a molecular weight of 239.27 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]ethanamine
PubChem CID62582317
Molecular FormulaC8H12F3N3S
Molecular Weight239.27 g/mol
Exact Mass239.07
IUPAC Name2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]ethanamine
SMILESCn1cc(SCCNCC(F)(F)F)cn1
InChIInChI=1S/C8H12F3N3S/c1-14-5-7(4-13-14)15-3-2-12-6-8(9,10)11/h4-5,12H,2-3,6H2,1H3
InChIKeySKRQRCOIUUGALY-UHFFFAOYSA-N
XLogP1.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]ethanamine (CID 62582317) is 2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]ethanamine is Cn1cc(SCCNCC(F)(F)F)cn1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]ethanamine?
The InChIKey is SKRQRCOIUUGALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S/c1-14-5-7(4-13-14)15-3-2-12-6-8(9,10)11/h4-5,12H,2-3,6H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]ethanamine?
2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]ethanamine has a molecular weight of 239.27 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]ethanamine is sourced from PubChem (CID 62582317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).