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

C13H15BrFN3O — CID 64771060

IUPAC3-bromo-5-fluoro-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline
SMILESCC(C)n1ccc(COc2c(N)cc(F)cc2Br)n1
InChIInChI=1S/C13H15BrFN3O/c1-8(2)18-4-3-10(17-18)7-19-13-11(14)5-9(15)6-12(13)16/h3-6,8H,7,16H2,1-2H3
InChIKeyREHOILHIMZFJKS-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.53
Rot. Bonds4

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

3-bromo-5-fluoro-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline (PubChem CID 64771060) has the molecular formula C13H15BrFN3O and a molecular weight of 328.19 g/mol. Its IUPAC name is 3-bromo-5-fluoro-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline.

Molecular Properties

Compound Name3-bromo-5-fluoro-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline
PubChem CID64771060
Molecular FormulaC13H15BrFN3O
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name3-bromo-5-fluoro-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline
SMILESCC(C)n1ccc(COc2c(N)cc(F)cc2Br)n1
InChIInChI=1S/C13H15BrFN3O/c1-8(2)18-4-3-10(17-18)7-19-13-11(14)5-9(15)6-12(13)16/h3-6,8H,7,16H2,1-2H3
InChIKeyREHOILHIMZFJKS-UHFFFAOYSA-N
XLogP3.53
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.53
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-propan-2-ylpyrazol-3-yl)methoxy]aniline?
The IUPAC name of 3-bromo-5-fluoro-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline (CID 64771060) is 3-bromo-5-fluoro-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline.
What is the SMILES notation for 3-bromo-5-fluoro-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline?
The canonical SMILES for 3-bromo-5-fluoro-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline is CC(C)n1ccc(COc2c(N)cc(F)cc2Br)n1.
What is the InChIKey of 3-bromo-5-fluoro-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline?
The InChIKey is REHOILHIMZFJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O/c1-8(2)18-4-3-10(17-18)7-19-13-11(14)5-9(15)6-12(13)16/h3-6,8H,7,16H2,1-2H3.
What are the key properties of 3-bromo-5-fluoro-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline?
3-bromo-5-fluoro-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]aniline has a molecular weight of 328.19 g/mol, XLogP of 3.53, 4 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-propan-2-ylpyrazol-3-yl)methoxy]aniline is sourced from PubChem (CID 64771060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).