5-bromo-N-(2-ethylbutyl)-2-fluoroaniline

C12H17BrFN — CID 43555432

IUPAC5-bromo-N-(2-ethylbutyl)-2-fluoroaniline
SMILESCCC(CC)CNc1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFN/c1-3-9(4-2)8-15-12-7-10(13)5-6-11(12)14/h5-7,9,15H,3-4,8H2,1-2H3
InChIKeyQZLYUBVCTFXOQU-UHFFFAOYSA-N
MW274.18 g/mol
LogP4.44
Rot. Bonds5

About 5-bromo-N-(2-ethylbutyl)-2-fluoroaniline

5-bromo-N-(2-ethylbutyl)-2-fluoroaniline (PubChem CID 43555432) has the molecular formula C12H17BrFN and a molecular weight of 274.18 g/mol. Its IUPAC name is 5-bromo-N-(2-ethylbutyl)-2-fluoroaniline.

Molecular Properties

Compound Name5-bromo-N-(2-ethylbutyl)-2-fluoroaniline
PubChem CID43555432
Molecular FormulaC12H17BrFN
Molecular Weight274.18 g/mol
Exact Mass273.05
IUPAC Name5-bromo-N-(2-ethylbutyl)-2-fluoroaniline
SMILESCCC(CC)CNc1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFN/c1-3-9(4-2)8-15-12-7-10(13)5-6-11(12)14/h5-7,9,15H,3-4,8H2,1-2H3
InChIKeyQZLYUBVCTFXOQU-UHFFFAOYSA-N
XLogP4.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 5-bromo-N-(2-ethylbutyl)-2-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 5-bromo-N-(2-ethylbutyl)-2-fluoroaniline?
The IUPAC name of 5-bromo-N-(2-ethylbutyl)-2-fluoroaniline (CID 43555432) is 5-bromo-N-(2-ethylbutyl)-2-fluoroaniline.
What is the SMILES notation for 5-bromo-N-(2-ethylbutyl)-2-fluoroaniline?
The canonical SMILES for 5-bromo-N-(2-ethylbutyl)-2-fluoroaniline is CCC(CC)CNc1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-N-(2-ethylbutyl)-2-fluoroaniline?
The InChIKey is QZLYUBVCTFXOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN/c1-3-9(4-2)8-15-12-7-10(13)5-6-11(12)14/h5-7,9,15H,3-4,8H2,1-2H3.
What are the key properties of 5-bromo-N-(2-ethylbutyl)-2-fluoroaniline?
5-bromo-N-(2-ethylbutyl)-2-fluoroaniline has a molecular weight of 274.18 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-ethylbutyl)-2-fluoroaniline is sourced from PubChem (CID 43555432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).