3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propan-1-amine

C8H12F3N3S — CID 103371670

IUPAC3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propan-1-amine
SMILESCn1cc(SCC(CN)C(F)(F)F)cn1
InChIInChI=1S/C8H12F3N3S/c1-14-4-7(3-13-14)15-5-6(2-12)8(9,10)11/h3-4,6H,2,5,12H2,1H3
InChIKeyAPZCEVYPFPBTNO-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.65
Rot. Bonds4

About 3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propan-1-amine

3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propan-1-amine (PubChem CID 103371670) has the molecular formula C8H12F3N3S and a molecular weight of 239.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propan-1-amine
PubChem CID103371670
Molecular FormulaC8H12F3N3S
Molecular Weight239.27 g/mol
Exact Mass239.07
IUPAC Name3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propan-1-amine
SMILESCn1cc(SCC(CN)C(F)(F)F)cn1
InChIInChI=1S/C8H12F3N3S/c1-14-4-7(3-13-14)15-5-6(2-12)8(9,10)11/h3-4,6H,2,5,12H2,1H3
InChIKeyAPZCEVYPFPBTNO-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propan-1-amine (CID 103371670) is 3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propan-1-amine is Cn1cc(SCC(CN)C(F)(F)F)cn1.
What is the InChIKey of 3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propan-1-amine?
The InChIKey is APZCEVYPFPBTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S/c1-14-4-7(3-13-14)15-5-6(2-12)8(9,10)11/h3-4,6H,2,5,12H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propan-1-amine?
3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propan-1-amine has a molecular weight of 239.27 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propan-1-amine is sourced from PubChem (CID 103371670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).