N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C11H18F3N3S — CID 106429256

IUPACN-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCCC(C)n1ccc(CNCCSC(F)(F)F)n1
InChIInChI=1S/C11H18F3N3S/c1-3-9(2)17-6-4-10(16-17)8-15-5-7-18-11(12,13)14/h4,6,9,15H,3,5,7-8H2,1-2H3
InChIKeyRAJYVOUZWQXOOK-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.20
Rot. Bonds7

About N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 106429256) has the molecular formula C11H18F3N3S and a molecular weight of 281.35 g/mol. Its IUPAC name is N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID106429256
Molecular FormulaC11H18F3N3S
Molecular Weight281.35 g/mol
Exact Mass281.12
IUPAC NameN-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCCC(C)n1ccc(CNCCSC(F)(F)F)n1
InChIInChI=1S/C11H18F3N3S/c1-3-9(2)17-6-4-10(16-17)8-15-5-7-18-11(12,13)14/h4,6,9,15H,3,5,7-8H2,1-2H3
InChIKeyRAJYVOUZWQXOOK-UHFFFAOYSA-N
XLogP3.20
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.20
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-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 106429256) is N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is CCC(C)n1ccc(CNCCSC(F)(F)F)n1.
What is the InChIKey of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is RAJYVOUZWQXOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3S/c1-3-9(2)17-6-4-10(16-17)8-15-5-7-18-11(12,13)14/h4,6,9,15H,3,5,7-8H2,1-2H3.
What are the key properties of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 281.35 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 106429256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).