N-[[1-(2-fluoroethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine

C11H20FN3O — CID 80694000

IUPACN-[[1-(2-fluoroethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(C)nn(CCF)c1C
InChIInChI=1S/C11H20FN3O/c1-9-11(8-13-5-7-16-3)10(2)15(14-9)6-4-12/h13H,4-8H2,1-3H3
InChIKeyLJFOKGJQWPGBJP-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.21
Rot. Bonds7

About N-[[1-(2-fluoroethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-(2-fluoroethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 80694000) has the molecular formula C11H20FN3O and a molecular weight of 229.30 g/mol. Its IUPAC name is N-[[1-(2-fluoroethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(2-fluoroethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID80694000
Molecular FormulaC11H20FN3O
Molecular Weight229.30 g/mol
Exact Mass229.16
IUPAC NameN-[[1-(2-fluoroethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(C)nn(CCF)c1C
InChIInChI=1S/C11H20FN3O/c1-9-11(8-13-5-7-16-3)10(2)15(14-9)6-4-12/h13H,4-8H2,1-3H3
InChIKeyLJFOKGJQWPGBJP-UHFFFAOYSA-N
XLogP1.21
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.21
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-(2-fluoroethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(2-fluoroethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine (CID 80694000) is N-[[1-(2-fluoroethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(2-fluoroethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(2-fluoroethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1c(C)nn(CCF)c1C.
What is the InChIKey of N-[[1-(2-fluoroethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is LJFOKGJQWPGBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20FN3O/c1-9-11(8-13-5-7-16-3)10(2)15(14-9)6-4-12/h13H,4-8H2,1-3H3.
What are the key properties of N-[[1-(2-fluoroethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-(2-fluoroethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 229.30 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-fluoroethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 80694000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).