N-(2-tert-butylsulfinylethyl)-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethanamine

C12H20F3N3OS — CID 139016741

IUPACN-(2-tert-butylsulfinylethyl)-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethanamine
SMILESCC(NCCS(=O)C(C)(C)C)c1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C12H20F3N3OS/c1-8(16-5-6-20(19)11(2,3)4)9-7-10(18-17-9)12(13,14)15/h7-8,16H,5-6H2,1-4H3,(H,17,18)
InChIKeyIHUKPGQKDGQGQO-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.63
Rot. Bonds5

About N-(2-tert-butylsulfinylethyl)-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethanamine

N-(2-tert-butylsulfinylethyl)-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethanamine (PubChem CID 139016741) has the molecular formula C12H20F3N3OS and a molecular weight of 311.37 g/mol. Its IUPAC name is N-(2-tert-butylsulfinylethyl)-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethanamine.

Molecular Properties

Compound NameN-(2-tert-butylsulfinylethyl)-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethanamine
PubChem CID139016741
Molecular FormulaC12H20F3N3OS
Molecular Weight311.37 g/mol
Exact Mass311.13
IUPAC NameN-(2-tert-butylsulfinylethyl)-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethanamine
SMILESCC(NCCS(=O)C(C)(C)C)c1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C12H20F3N3OS/c1-8(16-5-6-20(19)11(2,3)4)9-7-10(18-17-9)12(13,14)15/h7-8,16H,5-6H2,1-4H3,(H,17,18)
InChIKeyIHUKPGQKDGQGQO-UHFFFAOYSA-N
XLogP2.63
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfinylethyl)-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethanamine?
The IUPAC name of N-(2-tert-butylsulfinylethyl)-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethanamine (CID 139016741) is N-(2-tert-butylsulfinylethyl)-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethanamine.
What is the SMILES notation for N-(2-tert-butylsulfinylethyl)-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethanamine?
The canonical SMILES for N-(2-tert-butylsulfinylethyl)-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethanamine is CC(NCCS(=O)C(C)(C)C)c1cc(C(F)(F)F)n[nH]1.
What is the InChIKey of N-(2-tert-butylsulfinylethyl)-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethanamine?
The InChIKey is IHUKPGQKDGQGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3OS/c1-8(16-5-6-20(19)11(2,3)4)9-7-10(18-17-9)12(13,14)15/h7-8,16H,5-6H2,1-4H3,(H,17,18).
What are the key properties of N-(2-tert-butylsulfinylethyl)-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethanamine?
N-(2-tert-butylsulfinylethyl)-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethanamine has a molecular weight of 311.37 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfinylethyl)-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethanamine is sourced from PubChem (CID 139016741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).