N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine

C12H15BrClF2NO — CID 114166792

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine
SMILESCOCCN(CCCl)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H15BrClF2NO/c1-18-7-6-17(5-4-14)8-9-11(15)3-2-10(13)12(9)16/h2-3H,4-8H2,1H3
InChIKeyAXMULHAQIFUFOX-UHFFFAOYSA-N
MW342.61 g/mol
LogP3.41
Rot. Bonds7

About N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine

N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine (PubChem CID 114166792) has the molecular formula C12H15BrClF2NO and a molecular weight of 342.61 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine
PubChem CID114166792
Molecular FormulaC12H15BrClF2NO
Molecular Weight342.61 g/mol
Exact Mass341.00
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine
SMILESCOCCN(CCCl)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H15BrClF2NO/c1-18-7-6-17(5-4-14)8-9-11(15)3-2-10(13)12(9)16/h2-3H,4-8H2,1H3
InChIKeyAXMULHAQIFUFOX-UHFFFAOYSA-N
XLogP3.41
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.61
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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]-2-methoxy-N-methylethanamine
CID 106268713
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine
CID 114263779
N-[(2-bromo-5-methoxyphenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine
CID 113468132
2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol
CID 106268665
N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 106269278
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)cyclobutanamine
CID 106272497
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylbutan-1-amine
CID 106268403
2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 114165830
2-(3-bromo-2,6-difluorophenyl)-N-(2-methoxyethyl)ethanamine
CID 106943435
2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid
CID 106264703
N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N'-diethylethane-1,2-diamine
CID 114165785

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine (CID 114166792) is N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine is COCCN(CCCl)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine?
The InChIKey is AXMULHAQIFUFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClF2NO/c1-18-7-6-17(5-4-14)8-9-11(15)3-2-10(13)12(9)16/h2-3H,4-8H2,1H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine has a molecular weight of 342.61 g/mol, XLogP of 3.41, 7 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]-N-(2-chloroethyl)-2-methoxyethanamine is sourced from PubChem (CID 114166792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).