N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine

C13H17BrClF2NO — CID 114263779

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine
SMILESCCN(CCOCCCl)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H17BrClF2NO/c1-2-18(6-8-19-7-5-15)9-10-12(16)4-3-11(14)13(10)17/h3-4H,2,5-9H2,1H3
InChIKeySGPISPPDEFBXLT-UHFFFAOYSA-N
MW356.64 g/mol
LogP3.80
Rot. Bonds8

About N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine

N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine (PubChem CID 114263779) has the molecular formula C13H17BrClF2NO and a molecular weight of 356.64 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine
PubChem CID114263779
Molecular FormulaC13H17BrClF2NO
Molecular Weight356.64 g/mol
Exact Mass355.02
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine
SMILESCCN(CCOCCCl)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H17BrClF2NO/c1-2-18(6-8-19-7-5-15)9-10-12(16)4-3-11(14)13(10)17/h3-4H,2,5-9H2,1H3
InChIKeySGPISPPDEFBXLT-UHFFFAOYSA-N
XLogP3.80
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.64
LogP ≤ 53.80
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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethyl-2-methoxyethanamine
CID 106268683
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine
CID 114166792
N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 106269278
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylbutan-1-amine
CID 106268403
N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N'-diethylethane-1,2-diamine
CID 114165785
N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine
CID 114263767
2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol
CID 106268665
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine
CID 106268693
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methoxy-N-methylethanamine
CID 106268713
2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid
CID 106264703
2-[(3-bromo-2,6-difluorophenyl)methyl-ethylamino]-N-ethylacetamide
CID 106268754
2-(2-chloroethoxy)-N-[(2,5-dimethylphenyl)methyl]-N-ethylethanamine
CID 114263776

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine (CID 114263779) is N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine is CCN(CCOCCCl)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine?
The InChIKey is SGPISPPDEFBXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClF2NO/c1-2-18(6-8-19-7-5-15)9-10-12(16)4-3-11(14)13(10)17/h3-4H,2,5-9H2,1H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine has a molecular weight of 356.64 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine is sourced from PubChem (CID 114263779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).