N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

C12H20F3N3O — CID 55031742

IUPACN-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCC(C)c1nn(C)cc1CNCCOCC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-9(2)11-10(7-18(3)17-11)6-16-4-5-19-8-12(13,14)15/h7,9,16H,4-6,8H2,1-3H3
InChIKeyYXGRAOUDGGTISB-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.21
Rot. Bonds7

About N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 55031742) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID55031742
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC NameN-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCC(C)c1nn(C)cc1CNCCOCC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-9(2)11-10(7-18(3)17-11)6-16-4-5-19-8-12(13,14)15/h7,9,16H,4-6,8H2,1-3H3
InChIKeyYXGRAOUDGGTISB-UHFFFAOYSA-N
XLogP2.21
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.21
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-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (CID 55031742) is N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is CC(C)c1nn(C)cc1CNCCOCC(F)(F)F.
What is the InChIKey of N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is YXGRAOUDGGTISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-9(2)11-10(7-18(3)17-11)6-16-4-5-19-8-12(13,14)15/h7,9,16H,4-6,8H2,1-3H3.
What are the key properties of N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 279.31 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 55031742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).