3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline

C13H16FN3O — CID 64770886

IUPAC3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline
SMILESCC(C)n1ccc(COc2ccc(N)cc2F)n1
InChIInChI=1S/C13H16FN3O/c1-9(2)17-6-5-11(16-17)8-18-13-4-3-10(15)7-12(13)14/h3-7,9H,8,15H2,1-2H3
InChIKeyCNPQHISNZMVGOL-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.76
Rot. Bonds4

About 3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline

3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline (PubChem CID 64770886) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline
PubChem CID64770886
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline
SMILESCC(C)n1ccc(COc2ccc(N)cc2F)n1
InChIInChI=1S/C13H16FN3O/c1-9(2)17-6-5-11(16-17)8-18-13-4-3-10(15)7-12(13)14/h3-7,9H,8,15H2,1-2H3
InChIKeyCNPQHISNZMVGOL-UHFFFAOYSA-N
XLogP2.76
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline?
The IUPAC name of 3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline (CID 64770886) is 3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline.
What is the SMILES notation for 3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline?
The canonical SMILES for 3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline is CC(C)n1ccc(COc2ccc(N)cc2F)n1.
What is the InChIKey of 3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline?
The InChIKey is CNPQHISNZMVGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-9(2)17-6-5-11(16-17)8-18-13-4-3-10(15)7-12(13)14/h3-7,9H,8,15H2,1-2H3.
What are the key properties of 3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline?
3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline has a molecular weight of 249.29 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline is sourced from PubChem (CID 64770886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).