N-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

C11H18F3N3O — CID 64771817

IUPACN-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCC(C)n1ccc(CNCCOCC(F)(F)F)n1
InChIInChI=1S/C11H18F3N3O/c1-9(2)17-5-3-10(16-17)7-15-4-6-18-8-11(12,13)14/h3,5,9,15H,4,6-8H2,1-2H3
InChIKeyLVOCVVLHWPDHHK-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.13
Rot. Bonds7

About N-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

N-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 64771817) has the molecular formula C11H18F3N3O and a molecular weight of 265.28 g/mol. Its IUPAC name is N-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID64771817
Molecular FormulaC11H18F3N3O
Molecular Weight265.28 g/mol
Exact Mass265.14
IUPAC NameN-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCC(C)n1ccc(CNCCOCC(F)(F)F)n1
InChIInChI=1S/C11H18F3N3O/c1-9(2)17-5-3-10(16-17)7-15-4-6-18-8-11(12,13)14/h3,5,9,15H,4,6-8H2,1-2H3
InChIKeyLVOCVVLHWPDHHK-UHFFFAOYSA-N
XLogP2.13
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.13
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-propan-2-ylpyrazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (CID 64771817) is N-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is CC(C)n1ccc(CNCCOCC(F)(F)F)n1.
What is the InChIKey of N-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is LVOCVVLHWPDHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O/c1-9(2)17-5-3-10(16-17)7-15-4-6-18-8-11(12,13)14/h3,5,9,15H,4,6-8H2,1-2H3.
What are the key properties of N-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
N-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 265.28 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 64771817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).