3-bromo-5-fluoro-2-(2-pyrazol-1-ylethoxy)aniline

C11H11BrFN3O — CID 54962341

IUPAC3-bromo-5-fluoro-2-(2-pyrazol-1-ylethoxy)aniline
SMILESNc1cc(F)cc(Br)c1OCCn1cccn1
InChIInChI=1S/C11H11BrFN3O/c12-9-6-8(13)7-10(14)11(9)17-5-4-16-3-1-2-15-16/h1-3,6-7H,4-5,14H2
InChIKeyOXJFTVLMEFITLR-UHFFFAOYSA-N
MW300.13 g/mol
LogP2.45
Rot. Bonds4

About 3-bromo-5-fluoro-2-(2-pyrazol-1-ylethoxy)aniline

3-bromo-5-fluoro-2-(2-pyrazol-1-ylethoxy)aniline (PubChem CID 54962341) has the molecular formula C11H11BrFN3O and a molecular weight of 300.13 g/mol. Its IUPAC name is 3-bromo-5-fluoro-2-(2-pyrazol-1-ylethoxy)aniline.

Molecular Properties

Compound Name3-bromo-5-fluoro-2-(2-pyrazol-1-ylethoxy)aniline
PubChem CID54962341
Molecular FormulaC11H11BrFN3O
Molecular Weight300.13 g/mol
Exact Mass299.01
IUPAC Name3-bromo-5-fluoro-2-(2-pyrazol-1-ylethoxy)aniline
SMILESNc1cc(F)cc(Br)c1OCCn1cccn1
InChIInChI=1S/C11H11BrFN3O/c12-9-6-8(13)7-10(14)11(9)17-5-4-16-3-1-2-15-16/h1-3,6-7H,4-5,14H2
InChIKeyOXJFTVLMEFITLR-UHFFFAOYSA-N
XLogP2.45
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 52.45
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-(2-pyrazol-1-ylethoxy)aniline?
The IUPAC name of 3-bromo-5-fluoro-2-(2-pyrazol-1-ylethoxy)aniline (CID 54962341) is 3-bromo-5-fluoro-2-(2-pyrazol-1-ylethoxy)aniline.
What is the SMILES notation for 3-bromo-5-fluoro-2-(2-pyrazol-1-ylethoxy)aniline?
The canonical SMILES for 3-bromo-5-fluoro-2-(2-pyrazol-1-ylethoxy)aniline is Nc1cc(F)cc(Br)c1OCCn1cccn1.
What is the InChIKey of 3-bromo-5-fluoro-2-(2-pyrazol-1-ylethoxy)aniline?
The InChIKey is OXJFTVLMEFITLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3O/c12-9-6-8(13)7-10(14)11(9)17-5-4-16-3-1-2-15-16/h1-3,6-7H,4-5,14H2.
What are the key properties of 3-bromo-5-fluoro-2-(2-pyrazol-1-ylethoxy)aniline?
3-bromo-5-fluoro-2-(2-pyrazol-1-ylethoxy)aniline has a molecular weight of 300.13 g/mol, XLogP of 2.45, 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-(2-pyrazol-1-ylethoxy)aniline is sourced from PubChem (CID 54962341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).