N-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine

C9H14F3N3O2S — CID 62565833

IUPACN-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine
SMILESCS(=O)(=O)CCNCCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H14F3N3O2S/c1-18(16,17)7-4-13-3-6-15-5-2-8(14-15)9(10,11)12/h2,5,13H,3-4,6-7H2,1H3
InChIKeyLRVKWVFAXYLAPB-UHFFFAOYSA-N
MW285.29 g/mol
LogP0.54
Rot. Bonds6

About N-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine

N-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine (PubChem CID 62565833) has the molecular formula C9H14F3N3O2S and a molecular weight of 285.29 g/mol. Its IUPAC name is N-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine.

Molecular Properties

Compound NameN-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine
PubChem CID62565833
Molecular FormulaC9H14F3N3O2S
Molecular Weight285.29 g/mol
Exact Mass285.08
IUPAC NameN-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine
SMILESCS(=O)(=O)CCNCCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H14F3N3O2S/c1-18(16,17)7-4-13-3-6-15-5-2-8(14-15)9(10,11)12/h2,5,13H,3-4,6-7H2,1H3
InChIKeyLRVKWVFAXYLAPB-UHFFFAOYSA-N
XLogP0.54
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylsulfonylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine?
The IUPAC name of N-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine (CID 62565833) is N-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine.
What is the SMILES notation for N-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine?
The canonical SMILES for N-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine is CS(=O)(=O)CCNCCn1ccc(C(F)(F)F)n1.
What is the InChIKey of N-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine?
The InChIKey is LRVKWVFAXYLAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2S/c1-18(16,17)7-4-13-3-6-15-5-2-8(14-15)9(10,11)12/h2,5,13H,3-4,6-7H2,1H3.
What are the key properties of N-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine?
N-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine has a molecular weight of 285.29 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfonylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine is sourced from PubChem (CID 62565833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).