5-bromo-2-fluoro-N-propan-2-ylaniline

C9H11BrFN — CID 43555365

IUPAC5-bromo-2-fluoro-N-propan-2-ylaniline
SMILESCC(C)Nc1cc(Br)ccc1F
InChIInChI=1S/C9H11BrFN/c1-6(2)12-9-5-7(10)3-4-8(9)11/h3-6,12H,1-2H3
InChIKeyZISMXURYNKIHEG-UHFFFAOYSA-N
MW232.10 g/mol
LogP3.41
Rot. Bonds2

About 5-bromo-2-fluoro-N-propan-2-ylaniline

5-bromo-2-fluoro-N-propan-2-ylaniline (PubChem CID 43555365) has the molecular formula C9H11BrFN and a molecular weight of 232.10 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-propan-2-ylaniline.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-propan-2-ylaniline
PubChem CID43555365
Molecular FormulaC9H11BrFN
Molecular Weight232.10 g/mol
Exact Mass231.01
IUPAC Name5-bromo-2-fluoro-N-propan-2-ylaniline
SMILESCC(C)Nc1cc(Br)ccc1F
InChIInChI=1S/C9H11BrFN/c1-6(2)12-9-5-7(10)3-4-8(9)11/h3-6,12H,1-2H3
InChIKeyZISMXURYNKIHEG-UHFFFAOYSA-N
XLogP3.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.10
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-propan-2-ylaniline?
The IUPAC name of 5-bromo-2-fluoro-N-propan-2-ylaniline (CID 43555365) is 5-bromo-2-fluoro-N-propan-2-ylaniline.
What is the SMILES notation for 5-bromo-2-fluoro-N-propan-2-ylaniline?
The canonical SMILES for 5-bromo-2-fluoro-N-propan-2-ylaniline is CC(C)Nc1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-2-fluoro-N-propan-2-ylaniline?
The InChIKey is ZISMXURYNKIHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFN/c1-6(2)12-9-5-7(10)3-4-8(9)11/h3-6,12H,1-2H3.
What are the key properties of 5-bromo-2-fluoro-N-propan-2-ylaniline?
5-bromo-2-fluoro-N-propan-2-ylaniline has a molecular weight of 232.10 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-N-propan-2-ylaniline is sourced from PubChem (CID 43555365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).