4-ethoxy-3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline

C13H16FN3O — CID 115743252

IUPAC4-ethoxy-3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
SMILESCCOc1ccc(NCc2ccn(C)n2)cc1F
InChIInChI=1S/C13H16FN3O/c1-3-18-13-5-4-10(8-12(13)14)15-9-11-6-7-17(2)16-11/h4-8,15H,3,9H2,1-2H3
InChIKeyFGICULDWYXPYLU-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.57
Rot. Bonds5

About 4-ethoxy-3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline

4-ethoxy-3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline (PubChem CID 115743252) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-ethoxy-3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-ethoxy-3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
PubChem CID115743252
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name4-ethoxy-3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
SMILESCCOc1ccc(NCc2ccn(C)n2)cc1F
InChIInChI=1S/C13H16FN3O/c1-3-18-13-5-4-10(8-12(13)14)15-9-11-6-7-17(2)16-11/h4-8,15H,3,9H2,1-2H3
InChIKeyFGICULDWYXPYLU-UHFFFAOYSA-N
XLogP2.57
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-4-N-[(1-methylpyrazol-3-yl)methyl]benzene-1,4-diamine
CID 82882547
N-(chloromethyl)-4-ethoxy-3-fluoroaniline
CID 115262696
4-ethoxy-N-ethyl-3-fluoroaniline
CID 82490729
4-ethoxy-3-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline
CID 115743266
4-ethoxy-3-fluoro-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 114556079
N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 115587219
N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline
CID 115214595
4-[(4-ethoxy-3-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115587245
4-ethoxy-3-fluoro-N-[(2-methylphenyl)methyl]aniline
CID 112685466
N-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 114487683
4-ethoxy-3-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 113399717
4-ethoxy-3-fluoro-N-methylaniline
CID 68516738

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline?
The IUPAC name of 4-ethoxy-3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline (CID 115743252) is 4-ethoxy-3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline.
What is the SMILES notation for 4-ethoxy-3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline?
The canonical SMILES for 4-ethoxy-3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline is CCOc1ccc(NCc2ccn(C)n2)cc1F.
What is the InChIKey of 4-ethoxy-3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline?
The InChIKey is FGICULDWYXPYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-3-18-13-5-4-10(8-12(13)14)15-9-11-6-7-17(2)16-11/h4-8,15H,3,9H2,1-2H3.
What are the key properties of 4-ethoxy-3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline?
4-ethoxy-3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline has a molecular weight of 249.29 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 115743252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).