N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine

C13H18BrClFNO — CID 114263767

IUPACN-[(2-bromo-3-fluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine
SMILESCCN(CCOCCCl)Cc1cccc(F)c1Br
InChIInChI=1S/C13H18BrClFNO/c1-2-17(7-9-18-8-6-15)10-11-4-3-5-12(16)13(11)14/h3-5H,2,6-10H2,1H3
InChIKeyNCXDECDPBQQWNW-UHFFFAOYSA-N
MW338.65 g/mol
LogP3.67
Rot. Bonds8

About N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine

N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine (PubChem CID 114263767) has the molecular formula C13H18BrClFNO and a molecular weight of 338.65 g/mol. Its IUPAC name is N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine.

Molecular Properties

Compound NameN-[(2-bromo-3-fluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine
PubChem CID114263767
Molecular FormulaC13H18BrClFNO
Molecular Weight338.65 g/mol
Exact Mass337.02
IUPAC NameN-[(2-bromo-3-fluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine
SMILESCCN(CCOCCCl)Cc1cccc(F)c1Br
InChIInChI=1S/C13H18BrClFNO/c1-2-17(7-9-18-8-6-15)10-11-4-3-5-12(16)13(11)14/h3-5H,2,6-10H2,1H3
InChIKeyNCXDECDPBQQWNW-UHFFFAOYSA-N
XLogP3.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.65
LogP ≤ 53.67
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

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2-[(2-Bromo-benzyl)-ethyl-amino]-ethanol
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4-(2-Bromobenzyl)-2,6-dimethylmorpholine
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4-(3-Bromo-4-fluorobenzyl)-2,6-dimethylmorpholine
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(o-Bromobenzyl)dimethyl(2-hydroxyethyl)ammonium
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4-(5-Bromo-2-fluorobenzyl)morpholine
CID 22285325
4-(2-Bromo-4-fluorobenzyl)morpholine
CID 51075174
4-(4-Bromo-3-fluorobenzyl)morpholine
CID 53417818
cis-4-(4-Bromo-2-fluorobenzyl)-2,6-dimethylmorpholine
CID 58266689
(3S,5S)-4-(4-bromo-3-fluorobenzyl)-3,5-dimethylmorpholine
CID 59543856

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine?
The IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine (CID 114263767) is N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine.
What is the SMILES notation for N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine?
The canonical SMILES for N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine is CCN(CCOCCCl)Cc1cccc(F)c1Br.
What is the InChIKey of N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine?
The InChIKey is NCXDECDPBQQWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClFNO/c1-2-17(7-9-18-8-6-15)10-11-4-3-5-12(16)13(11)14/h3-5H,2,6-10H2,1H3.
What are the key properties of N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine?
N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine has a molecular weight of 338.65 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine is sourced from PubChem (CID 114263767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).