N-ethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanamine

C11H18F3N3O — CID 55109027

IUPACN-ethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanamine
SMILESCCNC(C)c1cnn(CCOCC(F)(F)F)c1
InChIInChI=1S/C11H18F3N3O/c1-3-15-9(2)10-6-16-17(7-10)4-5-18-8-11(12,13)14/h6-7,9,15H,3-5,8H2,1-2H3
InChIKeyPHSLXJNFWRHIEP-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.13
Rot. Bonds7

About N-ethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanamine

N-ethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanamine (PubChem CID 55109027) has the molecular formula C11H18F3N3O and a molecular weight of 265.28 g/mol. Its IUPAC name is N-ethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanamine
PubChem CID55109027
Molecular FormulaC11H18F3N3O
Molecular Weight265.28 g/mol
Exact Mass265.14
IUPAC NameN-ethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanamine
SMILESCCNC(C)c1cnn(CCOCC(F)(F)F)c1
InChIInChI=1S/C11H18F3N3O/c1-3-15-9(2)10-6-16-17(7-10)4-5-18-8-11(12,13)14/h6-7,9,15H,3-5,8H2,1-2H3
InChIKeyPHSLXJNFWRHIEP-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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Related Compounds

1-[1-(2-methoxyethyl)-1H-pyrazol-4-yl]ethan-1-amine
CID 62729330
2,2,2-trifluoro-1-(1-methyl-1H-pyrazol-4-yl)ethan-1-amine
CID 43124155
2-methoxy-1-(1-methyl-1H-pyrazol-4-yl)ethan-1-amine
CID 61676778
3-(1-methyl-1H-pyrazol-4-yl)morpholine
CID 82413718
(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine dihydrochloride
CID 165994202
N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-ethoxyethanamine
CID 46986896
2-(3-methylmorpholin-4-yl)-N-[1-(1-propan-2-ylpyrazol-4-yl)ethyl]propan-1-amine
CID 86779485
(1S)-N-(1,3-dioxolan-2-ylmethyl)-1-(1-methylpyrazol-4-yl)ethanamine
CID 99777502
N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]amine
CID 25218861
1-[1-(3,3,3-Trifluoropropyl)pyrazol-4-yl]ethanamine
CID 64566976
2-(4-Ethylpyrazol-1-yl)-3,3,3-trifluoropropan-1-ol
CID 68053241
1-(2-Methoxyethyl)-4-methyl-3-(trifluoromethyl)pyrazole
CID 89969662

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanamine?
The IUPAC name of N-ethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanamine (CID 55109027) is N-ethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanamine.
What is the SMILES notation for N-ethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanamine?
The canonical SMILES for N-ethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanamine is CCNC(C)c1cnn(CCOCC(F)(F)F)c1.
What is the InChIKey of N-ethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanamine?
The InChIKey is PHSLXJNFWRHIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O/c1-3-15-9(2)10-6-16-17(7-10)4-5-18-8-11(12,13)14/h6-7,9,15H,3-5,8H2,1-2H3.
What are the key properties of N-ethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanamine?
N-ethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]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-ethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]ethanamine is sourced from PubChem (CID 55109027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).