3-bromo-5-fluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline

C15H19BrFN3O — CID 64799623

IUPAC3-bromo-5-fluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline
SMILESCCC(CC)n1ccc(COc2c(N)cc(F)cc2Br)n1
InChIInChI=1S/C15H19BrFN3O/c1-3-12(4-2)20-6-5-11(19-20)9-21-15-13(16)7-10(17)8-14(15)18/h5-8,12H,3-4,9,18H2,1-2H3
InChIKeyVWDRUOJKOXVYOU-UHFFFAOYSA-N
MW356.24 g/mol
LogP4.31
Rot. Bonds6

About 3-bromo-5-fluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline

3-bromo-5-fluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline (PubChem CID 64799623) has the molecular formula C15H19BrFN3O and a molecular weight of 356.24 g/mol. Its IUPAC name is 3-bromo-5-fluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline.

Molecular Properties

Compound Name3-bromo-5-fluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline
PubChem CID64799623
Molecular FormulaC15H19BrFN3O
Molecular Weight356.24 g/mol
Exact Mass355.07
IUPAC Name3-bromo-5-fluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline
SMILESCCC(CC)n1ccc(COc2c(N)cc(F)cc2Br)n1
InChIInChI=1S/C15H19BrFN3O/c1-3-12(4-2)20-6-5-11(19-20)9-21-15-13(16)7-10(17)8-14(15)18/h5-8,12H,3-4,9,18H2,1-2H3
InChIKeyVWDRUOJKOXVYOU-UHFFFAOYSA-N
XLogP4.31
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 54.31
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-bromo-5-fluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline?
The IUPAC name of 3-bromo-5-fluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline (CID 64799623) is 3-bromo-5-fluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline.
What is the SMILES notation for 3-bromo-5-fluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline?
The canonical SMILES for 3-bromo-5-fluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline is CCC(CC)n1ccc(COc2c(N)cc(F)cc2Br)n1.
What is the InChIKey of 3-bromo-5-fluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline?
The InChIKey is VWDRUOJKOXVYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFN3O/c1-3-12(4-2)20-6-5-11(19-20)9-21-15-13(16)7-10(17)8-14(15)18/h5-8,12H,3-4,9,18H2,1-2H3.
What are the key properties of 3-bromo-5-fluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline?
3-bromo-5-fluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline has a molecular weight of 356.24 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline is sourced from PubChem (CID 64799623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).