(3-bromo-4-fluorophenyl)methyl-[2-(diethylazaniumyl)ethyl]-ethylazanium

C15H26BrFN2+2 — CID 2059390

IUPAC(3-bromo-4-fluorophenyl)methyl-[2-(diethylazaniumyl)ethyl]-ethylazanium
SMILESCC[NH+](CC)CC[NH+](CC)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C15H24BrFN2/c1-4-18(5-2)9-10-19(6-3)12-13-7-8-15(17)14(16)11-13/h7-8,11H,4-6,9-10,12H2,1-3H3/p+2
InChIKeyGCCWTCTUEHDEEM-UHFFFAOYSA-P
MW333.29 g/mol
LogP0.92
Rot. Bonds8

About (3-bromo-4-fluorophenyl)methyl-[2-(diethylazaniumyl)ethyl]-ethylazanium

(3-bromo-4-fluorophenyl)methyl-[2-(diethylazaniumyl)ethyl]-ethylazanium (PubChem CID 2059390) has the molecular formula C15H26BrFN2+2 and a molecular weight of 333.29 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)methyl-[2-(diethylazaniumyl)ethyl]-ethylazanium.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl)methyl-[2-(diethylazaniumyl)ethyl]-ethylazanium
PubChem CID2059390
Molecular FormulaC15H26BrFN2+2
Molecular Weight333.29 g/mol
Exact Mass332.13
IUPAC Name(3-bromo-4-fluorophenyl)methyl-[2-(diethylazaniumyl)ethyl]-ethylazanium
SMILESCC[NH+](CC)CC[NH+](CC)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C15H24BrFN2/c1-4-18(5-2)9-10-19(6-3)12-13-7-8-15(17)14(16)11-13/h7-8,11H,4-6,9-10,12H2,1-3H3/p+2
InChIKeyGCCWTCTUEHDEEM-UHFFFAOYSA-P
XLogP0.92
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Analyze (3-bromo-4-fluorophenyl)methyl-[2-(diethylazaniumyl)ethyl]-ethylazanium 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 (3-bromo-4-fluorophenyl)methyl-[2-(diethylazaniumyl)ethyl]-ethylazanium?
The IUPAC name of (3-bromo-4-fluorophenyl)methyl-[2-(diethylazaniumyl)ethyl]-ethylazanium (CID 2059390) is (3-bromo-4-fluorophenyl)methyl-[2-(diethylazaniumyl)ethyl]-ethylazanium.
What is the SMILES notation for (3-bromo-4-fluorophenyl)methyl-[2-(diethylazaniumyl)ethyl]-ethylazanium?
The canonical SMILES for (3-bromo-4-fluorophenyl)methyl-[2-(diethylazaniumyl)ethyl]-ethylazanium is CC[NH+](CC)CC[NH+](CC)Cc1ccc(F)c(Br)c1.
What is the InChIKey of (3-bromo-4-fluorophenyl)methyl-[2-(diethylazaniumyl)ethyl]-ethylazanium?
The InChIKey is GCCWTCTUEHDEEM-UHFFFAOYSA-P. The full InChI is InChI=1S/C15H24BrFN2/c1-4-18(5-2)9-10-19(6-3)12-13-7-8-15(17)14(16)11-13/h7-8,11H,4-6,9-10,12H2,1-3H3/p+2.
What are the key properties of (3-bromo-4-fluorophenyl)methyl-[2-(diethylazaniumyl)ethyl]-ethylazanium?
(3-bromo-4-fluorophenyl)methyl-[2-(diethylazaniumyl)ethyl]-ethylazanium has a molecular weight of 333.29 g/mol, XLogP of 0.92, 8 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenyl)methyl-[2-(diethylazaniumyl)ethyl]-ethylazanium is sourced from PubChem (CID 2059390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).