4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutan-1-amine

C8H12F3N3S — CID 61385320

IUPAC4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutan-1-amine
SMILESCn1cc(SC(CCN)C(F)(F)F)cn1
InChIInChI=1S/C8H12F3N3S/c1-14-5-6(4-13-14)15-7(2-3-12)8(9,10)11/h4-5,7H,2-3,12H2,1H3
InChIKeyDEZHBKLFCYRONL-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.79
Rot. Bonds4

About 4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutan-1-amine

4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutan-1-amine (PubChem CID 61385320) has the molecular formula C8H12F3N3S and a molecular weight of 239.27 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutan-1-amine
PubChem CID61385320
Molecular FormulaC8H12F3N3S
Molecular Weight239.27 g/mol
Exact Mass239.07
IUPAC Name4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutan-1-amine
SMILESCn1cc(SC(CCN)C(F)(F)F)cn1
InChIInChI=1S/C8H12F3N3S/c1-14-5-6(4-13-14)15-7(2-3-12)8(9,10)11/h4-5,7H,2-3,12H2,1H3
InChIKeyDEZHBKLFCYRONL-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutan-1-amine?
The IUPAC name of 4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutan-1-amine (CID 61385320) is 4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutan-1-amine is Cn1cc(SC(CCN)C(F)(F)F)cn1.
What is the InChIKey of 4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutan-1-amine?
The InChIKey is DEZHBKLFCYRONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S/c1-14-5-6(4-13-14)15-7(2-3-12)8(9,10)11/h4-5,7H,2-3,12H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutan-1-amine?
4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutan-1-amine has a molecular weight of 239.27 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutan-1-amine is sourced from PubChem (CID 61385320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).