N-[2-(bromomethyl)butyl]-N-ethyl-4-fluoroaniline

C13H19BrFN — CID 64997671

IUPACN-[2-(bromomethyl)butyl]-N-ethyl-4-fluoroaniline
SMILESCCC(CBr)CN(CC)c1ccc(F)cc1
InChIInChI=1S/C13H19BrFN/c1-3-11(9-14)10-16(4-2)13-7-5-12(15)6-8-13/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyJNYYLGLJUIUWLL-UHFFFAOYSA-N
MW288.20 g/mol
LogP4.07
Rot. Bonds6

About N-[2-(bromomethyl)butyl]-N-ethyl-4-fluoroaniline

N-[2-(bromomethyl)butyl]-N-ethyl-4-fluoroaniline (PubChem CID 64997671) has the molecular formula C13H19BrFN and a molecular weight of 288.20 g/mol. Its IUPAC name is N-[2-(bromomethyl)butyl]-N-ethyl-4-fluoroaniline.

Molecular Properties

Compound NameN-[2-(bromomethyl)butyl]-N-ethyl-4-fluoroaniline
PubChem CID64997671
Molecular FormulaC13H19BrFN
Molecular Weight288.20 g/mol
Exact Mass287.07
IUPAC NameN-[2-(bromomethyl)butyl]-N-ethyl-4-fluoroaniline
SMILESCCC(CBr)CN(CC)c1ccc(F)cc1
InChIInChI=1S/C13H19BrFN/c1-3-11(9-14)10-16(4-2)13-7-5-12(15)6-8-13/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyJNYYLGLJUIUWLL-UHFFFAOYSA-N
XLogP4.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)butyl]-N-ethyl-4-fluoroaniline?
The IUPAC name of N-[2-(bromomethyl)butyl]-N-ethyl-4-fluoroaniline (CID 64997671) is N-[2-(bromomethyl)butyl]-N-ethyl-4-fluoroaniline.
What is the SMILES notation for N-[2-(bromomethyl)butyl]-N-ethyl-4-fluoroaniline?
The canonical SMILES for N-[2-(bromomethyl)butyl]-N-ethyl-4-fluoroaniline is CCC(CBr)CN(CC)c1ccc(F)cc1.
What is the InChIKey of N-[2-(bromomethyl)butyl]-N-ethyl-4-fluoroaniline?
The InChIKey is JNYYLGLJUIUWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN/c1-3-11(9-14)10-16(4-2)13-7-5-12(15)6-8-13/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of N-[2-(bromomethyl)butyl]-N-ethyl-4-fluoroaniline?
N-[2-(bromomethyl)butyl]-N-ethyl-4-fluoroaniline has a molecular weight of 288.20 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)butyl]-N-ethyl-4-fluoroaniline is sourced from PubChem (CID 64997671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).