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

C13H22F3N3O — CID 83082203

IUPACN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCn1cc(CNCCOCC(F)(F)F)c(C(C)(C)C)n1
InChIInChI=1S/C13H22F3N3O/c1-12(2,3)11-10(8-19(4)18-11)7-17-5-6-20-9-13(14,15)16/h8,17H,5-7,9H2,1-4H3
InChIKeyJCIAOUQVPYPJKT-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.39
Rot. Bonds6

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

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 83082203) has the molecular formula C13H22F3N3O and a molecular weight of 293.33 g/mol. Its IUPAC name is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID83082203
Molecular FormulaC13H22F3N3O
Molecular Weight293.33 g/mol
Exact Mass293.17
IUPAC NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCn1cc(CNCCOCC(F)(F)F)c(C(C)(C)C)n1
InChIInChI=1S/C13H22F3N3O/c1-12(2,3)11-10(8-19(4)18-11)7-17-5-6-20-9-13(14,15)16/h8,17H,5-7,9H2,1-4H3
InChIKeyJCIAOUQVPYPJKT-UHFFFAOYSA-N
XLogP2.39
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.39
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-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (CID 83082203) is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is Cn1cc(CNCCOCC(F)(F)F)c(C(C)(C)C)n1.
What is the InChIKey of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is JCIAOUQVPYPJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O/c1-12(2,3)11-10(8-19(4)18-11)7-17-5-6-20-9-13(14,15)16/h8,17H,5-7,9H2,1-4H3.
What are the key properties of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 293.33 g/mol, XLogP of 2.39, 6 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-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 83082203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).