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

C11H18F3N3O — CID 112549222

IUPACN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCCc1nn(C)cc1CNCCOCC(F)(F)F
InChIInChI=1S/C11H18F3N3O/c1-3-10-9(7-17(2)16-10)6-15-4-5-18-8-11(12,13)14/h7,15H,3-6,8H2,1-2H3
InChIKeyPLXCLGVOHNPQTJ-UHFFFAOYSA-N
MW265.28 g/mol
LogP1.65
Rot. Bonds7

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

N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 112549222) has the molecular formula C11H18F3N3O and a molecular weight of 265.28 g/mol. Its IUPAC name is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID112549222
Molecular FormulaC11H18F3N3O
Molecular Weight265.28 g/mol
Exact Mass265.14
IUPAC NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCCc1nn(C)cc1CNCCOCC(F)(F)F
InChIInChI=1S/C11H18F3N3O/c1-3-10-9(7-17(2)16-10)6-15-4-5-18-8-11(12,13)14/h7,15H,3-6,8H2,1-2H3
InChIKeyPLXCLGVOHNPQTJ-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
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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Related Compounds

N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 112549263
2-but-3-enoxy-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine
CID 103894055
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 113347469
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-phenoxyethanamine
CID 112549164
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methoxypentan-1-amine
CID 103893940
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylbutan-1-amine
CID 112549127
3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-2,2-difluoropropan-1-ol
CID 104857471
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 102810418
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethoxyethanamine
CID 83083257
2-tert-butylsulfonyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine
CID 103893977
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 112549169
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]pent-4-yn-1-amine
CID 115885749

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (CID 112549222) is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is CCc1nn(C)cc1CNCCOCC(F)(F)F.
What is the InChIKey of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is PLXCLGVOHNPQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O/c1-3-10-9(7-17(2)16-10)6-15-4-5-18-8-11(12,13)14/h7,15H,3-6,8H2,1-2H3.
What are the key properties of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 265.28 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 112549222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).