2-(2-bromoethoxy)-N-[(4-bromo-2-fluorophenyl)methyl]-N-ethylethanamine

C13H18Br2FNO — CID 114263743

IUPAC2-(2-bromoethoxy)-N-[(4-bromo-2-fluorophenyl)methyl]-N-ethylethanamine
SMILESCCN(CCOCCBr)Cc1ccc(Br)cc1F
InChIInChI=1S/C13H18Br2FNO/c1-2-17(6-8-18-7-5-14)10-11-3-4-12(15)9-13(11)16/h3-4,9H,2,5-8,10H2,1H3
InChIKeyZBSLGWWLZDHNFQ-UHFFFAOYSA-N
MW383.10 g/mol
LogP3.82
Rot. Bonds8

About 2-(2-bromoethoxy)-N-[(4-bromo-2-fluorophenyl)methyl]-N-ethylethanamine

2-(2-bromoethoxy)-N-[(4-bromo-2-fluorophenyl)methyl]-N-ethylethanamine (PubChem CID 114263743) has the molecular formula C13H18Br2FNO and a molecular weight of 383.10 g/mol. Its IUPAC name is 2-(2-bromoethoxy)-N-[(4-bromo-2-fluorophenyl)methyl]-N-ethylethanamine.

Molecular Properties

Compound Name2-(2-bromoethoxy)-N-[(4-bromo-2-fluorophenyl)methyl]-N-ethylethanamine
PubChem CID114263743
Molecular FormulaC13H18Br2FNO
Molecular Weight383.10 g/mol
Exact Mass380.97
IUPAC Name2-(2-bromoethoxy)-N-[(4-bromo-2-fluorophenyl)methyl]-N-ethylethanamine
SMILESCCN(CCOCCBr)Cc1ccc(Br)cc1F
InChIInChI=1S/C13H18Br2FNO/c1-2-17(6-8-18-7-5-14)10-11-3-4-12(15)9-13(11)16/h3-4,9H,2,5-8,10H2,1H3
InChIKeyZBSLGWWLZDHNFQ-UHFFFAOYSA-N
XLogP3.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.10
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[(4-bromo-2-fluorophenyl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79660769
2-(4-bromo-2-fluorophenoxy)-N,N-diethylethanamine
CID 58603321
N'-[(4-bromo-2-fluorophenyl)methyl]-N'-butylethane-1,2-diamine
CID 55003142
3-[[(4-bromo-2-fluorophenyl)methyl-ethylamino]methyl]aniline
CID 43459143
N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine
CID 114263767
4-bromo-2-[[ethyl(2-methoxyethyl)amino]methyl]phenol
CID 79038153
2-[(4-bromo-2-fluorophenyl)methyl-ethylamino]-N-propan-2-ylacetamide
CID 54941727
[4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorophenyl]boronic acid
CID 54970679
4-bromo-1-[4-[4-(4-bromo-2-fluorophenyl)butoxy]butyl]-2-fluorobenzene
CID 164578261
4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide
CID 61446080
N-[(4-bromo-2-fluorophenyl)methyl]-2-chloro-N-methylethanamine
CID 63386609
N-(2-bromoethyl)-N-[(4-bromo-2-fluorophenyl)methyl]cyclopropanamine
CID 80668899

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethoxy)-N-[(4-bromo-2-fluorophenyl)methyl]-N-ethylethanamine?
The IUPAC name of 2-(2-bromoethoxy)-N-[(4-bromo-2-fluorophenyl)methyl]-N-ethylethanamine (CID 114263743) is 2-(2-bromoethoxy)-N-[(4-bromo-2-fluorophenyl)methyl]-N-ethylethanamine.
What is the SMILES notation for 2-(2-bromoethoxy)-N-[(4-bromo-2-fluorophenyl)methyl]-N-ethylethanamine?
The canonical SMILES for 2-(2-bromoethoxy)-N-[(4-bromo-2-fluorophenyl)methyl]-N-ethylethanamine is CCN(CCOCCBr)Cc1ccc(Br)cc1F.
What is the InChIKey of 2-(2-bromoethoxy)-N-[(4-bromo-2-fluorophenyl)methyl]-N-ethylethanamine?
The InChIKey is ZBSLGWWLZDHNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2FNO/c1-2-17(6-8-18-7-5-14)10-11-3-4-12(15)9-13(11)16/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 2-(2-bromoethoxy)-N-[(4-bromo-2-fluorophenyl)methyl]-N-ethylethanamine?
2-(2-bromoethoxy)-N-[(4-bromo-2-fluorophenyl)methyl]-N-ethylethanamine has a molecular weight of 383.10 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethoxy)-N-[(4-bromo-2-fluorophenyl)methyl]-N-ethylethanamine is sourced from PubChem (CID 114263743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).