5-bromo-2-butyl-4-fluoroaniline

C10H13BrFN — CID 130537993

IUPAC5-bromo-2-butyl-4-fluoroaniline
SMILESCCCCc1cc(F)c(Br)cc1N
InChIInChI=1S/C10H13BrFN/c1-2-3-4-7-5-9(12)8(11)6-10(7)13/h5-6H,2-4,13H2,1H3
InChIKeyXPAITZWVCWDYBG-UHFFFAOYSA-N
MW246.12 g/mol
LogP3.51
Rot. Bonds3

About 5-bromo-2-butyl-4-fluoroaniline

5-bromo-2-butyl-4-fluoroaniline (PubChem CID 130537993) has the molecular formula C10H13BrFN and a molecular weight of 246.12 g/mol. Its IUPAC name is 5-bromo-2-butyl-4-fluoroaniline.

Molecular Properties

Compound Name5-bromo-2-butyl-4-fluoroaniline
PubChem CID130537993
Molecular FormulaC10H13BrFN
Molecular Weight246.12 g/mol
Exact Mass245.02
IUPAC Name5-bromo-2-butyl-4-fluoroaniline
SMILESCCCCc1cc(F)c(Br)cc1N
InChIInChI=1S/C10H13BrFN/c1-2-3-4-7-5-9(12)8(11)6-10(7)13/h5-6H,2-4,13H2,1H3
InChIKeyXPAITZWVCWDYBG-UHFFFAOYSA-N
XLogP3.51
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.12
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butyl-4-fluoroaniline?
The IUPAC name of 5-bromo-2-butyl-4-fluoroaniline (CID 130537993) is 5-bromo-2-butyl-4-fluoroaniline.
What is the SMILES notation for 5-bromo-2-butyl-4-fluoroaniline?
The canonical SMILES for 5-bromo-2-butyl-4-fluoroaniline is CCCCc1cc(F)c(Br)cc1N.
What is the InChIKey of 5-bromo-2-butyl-4-fluoroaniline?
The InChIKey is XPAITZWVCWDYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFN/c1-2-3-4-7-5-9(12)8(11)6-10(7)13/h5-6H,2-4,13H2,1H3.
What are the key properties of 5-bromo-2-butyl-4-fluoroaniline?
5-bromo-2-butyl-4-fluoroaniline has a molecular weight of 246.12 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butyl-4-fluoroaniline is sourced from PubChem (CID 130537993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).