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

C12H16BrF2NO — CID 106268683

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethyl-2-methoxyethanamine
SMILESCCN(CCOC)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H16BrF2NO/c1-3-16(6-7-17-2)8-9-11(14)5-4-10(13)12(9)15/h4-5H,3,6-8H2,1-2H3
InChIKeyXOXUBWDKQMAEII-UHFFFAOYSA-N
MW308.17 g/mol
LogP3.20
Rot. Bonds6

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

N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethyl-2-methoxyethanamine (PubChem CID 106268683) has the molecular formula C12H16BrF2NO and a molecular weight of 308.17 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethyl-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethyl-2-methoxyethanamine
PubChem CID106268683
Molecular FormulaC12H16BrF2NO
Molecular Weight308.17 g/mol
Exact Mass307.04
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethyl-2-methoxyethanamine
SMILESCCN(CCOC)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H16BrF2NO/c1-3-16(6-7-17-2)8-9-11(14)5-4-10(13)12(9)15/h4-5H,3,6-8H2,1-2H3
InChIKeyXOXUBWDKQMAEII-UHFFFAOYSA-N
XLogP3.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine
CID 114166792
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine
CID 114263779
N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 106269278
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methoxy-N-methylethanamine
CID 106268713
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
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
2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid
CID 106264703
2-[(3-bromo-2,6-difluorophenyl)methyl-ethylamino]-N-ethylacetamide
CID 106268754
N-ethyl-2-methoxy-N-[(4-methoxyphenyl)methyl]ethanamine
CID 51086801
4-[[ethyl(2-methoxyethyl)amino]methyl]-2-fluorophenol
CID 107694004

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethyl-2-methoxyethanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethyl-2-methoxyethanamine (CID 106268683) is N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethyl-2-methoxyethanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethyl-2-methoxyethanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethyl-2-methoxyethanamine is CCN(CCOC)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethyl-2-methoxyethanamine?
The InChIKey is XOXUBWDKQMAEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2NO/c1-3-16(6-7-17-2)8-9-11(14)5-4-10(13)12(9)15/h4-5H,3,6-8H2,1-2H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethyl-2-methoxyethanamine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethyl-2-methoxyethanamine has a molecular weight of 308.17 g/mol, XLogP of 3.20, 6 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-ethyl-2-methoxyethanamine is sourced from PubChem (CID 106268683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).