3-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluoroaniline

C14H17BrFN3O — CID 64799622

IUPAC3-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluoroaniline
SMILESCCC(C)n1ccc(COc2c(N)cc(F)cc2Br)n1
InChIInChI=1S/C14H17BrFN3O/c1-3-9(2)19-5-4-11(18-19)8-20-14-12(15)6-10(16)7-13(14)17/h4-7,9H,3,8,17H2,1-2H3
InChIKeyQJXHNDXCUYPBTI-UHFFFAOYSA-N
MW342.21 g/mol
LogP3.92
Rot. Bonds5

About 3-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluoroaniline

3-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluoroaniline (PubChem CID 64799622) has the molecular formula C14H17BrFN3O and a molecular weight of 342.21 g/mol. Its IUPAC name is 3-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluoroaniline.

Molecular Properties

Compound Name3-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluoroaniline
PubChem CID64799622
Molecular FormulaC14H17BrFN3O
Molecular Weight342.21 g/mol
Exact Mass341.05
IUPAC Name3-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluoroaniline
SMILESCCC(C)n1ccc(COc2c(N)cc(F)cc2Br)n1
InChIInChI=1S/C14H17BrFN3O/c1-3-9(2)19-5-4-11(18-19)8-20-14-12(15)6-10(16)7-13(14)17/h4-7,9H,3,8,17H2,1-2H3
InChIKeyQJXHNDXCUYPBTI-UHFFFAOYSA-N
XLogP3.92
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluoroaniline?
The IUPAC name of 3-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluoroaniline (CID 64799622) is 3-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluoroaniline.
What is the SMILES notation for 3-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluoroaniline?
The canonical SMILES for 3-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluoroaniline is CCC(C)n1ccc(COc2c(N)cc(F)cc2Br)n1.
What is the InChIKey of 3-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluoroaniline?
The InChIKey is QJXHNDXCUYPBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3O/c1-3-9(2)19-5-4-11(18-19)8-20-14-12(15)6-10(16)7-13(14)17/h4-7,9H,3,8,17H2,1-2H3.
What are the key properties of 3-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluoroaniline?
3-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluoroaniline has a molecular weight of 342.21 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluoroaniline is sourced from PubChem (CID 64799622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).