4-bromo-2-fluoro-N-hexylaniline

C12H17BrFN — CID 28877114

IUPAC4-bromo-2-fluoro-N-hexylaniline
SMILESCCCCCCNc1ccc(Br)cc1F
InChIInChI=1S/C12H17BrFN/c1-2-3-4-5-8-15-12-7-6-10(13)9-11(12)14/h6-7,9,15H,2-5,8H2,1H3
InChIKeyFTWYZJSNKWQKFG-UHFFFAOYSA-N
MW274.18 g/mol
LogP4.58
Rot. Bonds6

About 4-bromo-2-fluoro-N-hexylaniline

4-bromo-2-fluoro-N-hexylaniline (PubChem CID 28877114) has the molecular formula C12H17BrFN and a molecular weight of 274.18 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-hexylaniline.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-hexylaniline
PubChem CID28877114
Molecular FormulaC12H17BrFN
Molecular Weight274.18 g/mol
Exact Mass273.05
IUPAC Name4-bromo-2-fluoro-N-hexylaniline
SMILESCCCCCCNc1ccc(Br)cc1F
InChIInChI=1S/C12H17BrFN/c1-2-3-4-5-8-15-12-7-6-10(13)9-11(12)14/h6-7,9,15H,2-5,8H2,1H3
InChIKeyFTWYZJSNKWQKFG-UHFFFAOYSA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-hexylaniline?
The IUPAC name of 4-bromo-2-fluoro-N-hexylaniline (CID 28877114) is 4-bromo-2-fluoro-N-hexylaniline.
What is the SMILES notation for 4-bromo-2-fluoro-N-hexylaniline?
The canonical SMILES for 4-bromo-2-fluoro-N-hexylaniline is CCCCCCNc1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-hexylaniline?
The InChIKey is FTWYZJSNKWQKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN/c1-2-3-4-5-8-15-12-7-6-10(13)9-11(12)14/h6-7,9,15H,2-5,8H2,1H3.
What are the key properties of 4-bromo-2-fluoro-N-hexylaniline?
4-bromo-2-fluoro-N-hexylaniline has a molecular weight of 274.18 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-hexylaniline is sourced from PubChem (CID 28877114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).