N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C12H20F3N3S — CID 103887676

IUPACN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCn1cc(CNCCSC(F)(F)F)c(C(C)(C)C)n1
InChIInChI=1S/C12H20F3N3S/c1-11(2,3)10-9(8-18(4)17-10)7-16-5-6-19-12(13,14)15/h8,16H,5-7H2,1-4H3
InChIKeyNXQXYNXDLKYVDK-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.06
Rot. Bonds5

About N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 103887676) has the molecular formula C12H20F3N3S and a molecular weight of 295.37 g/mol. Its IUPAC name is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID103887676
Molecular FormulaC12H20F3N3S
Molecular Weight295.37 g/mol
Exact Mass295.13
IUPAC NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCn1cc(CNCCSC(F)(F)F)c(C(C)(C)C)n1
InChIInChI=1S/C12H20F3N3S/c1-11(2,3)10-9(8-18(4)17-10)7-16-5-6-19-12(13,14)15/h8,16H,5-7H2,1-4H3
InChIKeyNXQXYNXDLKYVDK-UHFFFAOYSA-N
XLogP3.06
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.06
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-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 103887676) is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is Cn1cc(CNCCSC(F)(F)F)c(C(C)(C)C)n1.
What is the InChIKey of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is NXQXYNXDLKYVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3S/c1-11(2,3)10-9(8-18(4)17-10)7-16-5-6-19-12(13,14)15/h8,16H,5-7H2,1-4H3.
What are the key properties of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 295.37 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 103887676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).