N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2,2,2-trifluoroethanamine

C9H14F3N3S — CID 62579552

IUPACN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2,2,2-trifluoroethanamine
SMILESCc1cc(SCCNCC(F)(F)F)n(C)n1
InChIInChI=1S/C9H14F3N3S/c1-7-5-8(15(2)14-7)16-4-3-13-6-9(10,11)12/h5,13H,3-4,6H2,1-2H3
InChIKeyXCFRDMOOYRZWJM-UHFFFAOYSA-N
MW253.29 g/mol
LogP1.97
Rot. Bonds5

About N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2,2,2-trifluoroethanamine

N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2,2,2-trifluoroethanamine (PubChem CID 62579552) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2,2,2-trifluoroethanamine
PubChem CID62579552
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC NameN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2,2,2-trifluoroethanamine
SMILESCc1cc(SCCNCC(F)(F)F)n(C)n1
InChIInChI=1S/C9H14F3N3S/c1-7-5-8(15(2)14-7)16-4-3-13-6-9(10,11)12/h5,13H,3-4,6H2,1-2H3
InChIKeyXCFRDMOOYRZWJM-UHFFFAOYSA-N
XLogP1.97
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 51.97
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 N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2,2,2-trifluoroethanamine (CID 62579552) is N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2,2,2-trifluoroethanamine is Cc1cc(SCCNCC(F)(F)F)n(C)n1.
What is the InChIKey of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2,2,2-trifluoroethanamine?
The InChIKey is XCFRDMOOYRZWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-7-5-8(15(2)14-7)16-4-3-13-6-9(10,11)12/h5,13H,3-4,6H2,1-2H3.
What are the key properties of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2,2,2-trifluoroethanamine?
N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2,2,2-trifluoroethanamine has a molecular weight of 253.29 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 62579552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).