N-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine

C12H20F3N3O — CID 55109028

IUPACN-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine
SMILESCCNC(C)c1cnn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C12H20F3N3O/c1-3-16-10(2)11-7-17-18(8-11)5-4-6-19-9-12(13,14)15/h7-8,10,16H,3-6,9H2,1-2H3
InChIKeyQDUGDWCZNYDXJR-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.52
Rot. Bonds8

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

N-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine (PubChem CID 55109028) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is N-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine
PubChem CID55109028
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC NameN-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine
SMILESCCNC(C)c1cnn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C12H20F3N3O/c1-3-16-10(2)11-7-17-18(8-11)5-4-6-19-9-12(13,14)15/h7-8,10,16H,3-6,9H2,1-2H3
InChIKeyQDUGDWCZNYDXJR-UHFFFAOYSA-N
XLogP2.52
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.52
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-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine?
The IUPAC name of N-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine (CID 55109028) is N-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine.
What is the SMILES notation for N-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine?
The canonical SMILES for N-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine is CCNC(C)c1cnn(CCCOCC(F)(F)F)c1.
What is the InChIKey of N-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine?
The InChIKey is QDUGDWCZNYDXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-3-16-10(2)11-7-17-18(8-11)5-4-6-19-9-12(13,14)15/h7-8,10,16H,3-6,9H2,1-2H3.
What are the key properties of N-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine?
N-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine has a molecular weight of 279.31 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine is sourced from PubChem (CID 55109028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).