N-[(2-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C8H12F3N3S — CID 115608369

IUPACN-[(2-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCn1nccc1CNCCSC(F)(F)F
InChIInChI=1S/C8H12F3N3S/c1-14-7(2-3-13-14)6-12-4-5-15-8(9,10)11/h2-3,12H,4-6H2,1H3
InChIKeyYXOJMPGOBHTHQU-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.76
Rot. Bonds5

About N-[(2-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(2-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 115608369) has the molecular formula C8H12F3N3S and a molecular weight of 239.27 g/mol. Its IUPAC name is N-[(2-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(2-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID115608369
Molecular FormulaC8H12F3N3S
Molecular Weight239.27 g/mol
Exact Mass239.07
IUPAC NameN-[(2-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCn1nccc1CNCCSC(F)(F)F
InChIInChI=1S/C8H12F3N3S/c1-14-7(2-3-13-14)6-12-4-5-15-8(9,10)11/h2-3,12H,4-6H2,1H3
InChIKeyYXOJMPGOBHTHQU-UHFFFAOYSA-N
XLogP1.76
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.76
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-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(2-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 115608369) is N-[(2-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(2-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(2-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is Cn1nccc1CNCCSC(F)(F)F.
What is the InChIKey of N-[(2-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is YXOJMPGOBHTHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S/c1-14-7(2-3-13-14)6-12-4-5-15-8(9,10)11/h2-3,12H,4-6H2,1H3.
What are the key properties of N-[(2-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(2-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 239.27 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 115608369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).