N-[[3,5-dibromo-4-(2,2-difluoroethoxy)phenyl]methyl]-2-methoxyethanamine

C12H15Br2F2NO2 — CID 107744660

IUPACN-[[3,5-dibromo-4-(2,2-difluoroethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Br)c(OCC(F)F)c(Br)c1
InChIInChI=1S/C12H15Br2F2NO2/c1-18-3-2-17-6-8-4-9(13)12(10(14)5-8)19-7-11(15)16/h4-5,11,17H,2-3,6-7H2,1H3
InChIKeyKQSUZOMTTQYDMV-UHFFFAOYSA-N
MW403.06 g/mol
LogP3.59
Rot. Bonds8

About N-[[3,5-dibromo-4-(2,2-difluoroethoxy)phenyl]methyl]-2-methoxyethanamine

N-[[3,5-dibromo-4-(2,2-difluoroethoxy)phenyl]methyl]-2-methoxyethanamine (PubChem CID 107744660) has the molecular formula C12H15Br2F2NO2 and a molecular weight of 403.06 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-(2,2-difluoroethoxy)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-(2,2-difluoroethoxy)phenyl]methyl]-2-methoxyethanamine
PubChem CID107744660
Molecular FormulaC12H15Br2F2NO2
Molecular Weight403.06 g/mol
Exact Mass400.94
IUPAC NameN-[[3,5-dibromo-4-(2,2-difluoroethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Br)c(OCC(F)F)c(Br)c1
InChIInChI=1S/C12H15Br2F2NO2/c1-18-3-2-17-6-8-4-9(13)12(10(14)5-8)19-7-11(15)16/h4-5,11,17H,2-3,6-7H2,1H3
InChIKeyKQSUZOMTTQYDMV-UHFFFAOYSA-N
XLogP3.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.06
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744687
2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile
CID 107744697
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744907
N-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 112620536
2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide
CID 107744887
1-[2,6-difluoro-4-[(2-methoxyethylamino)methyl]phenoxy]-3-methoxypropan-2-ol
CID 79884097
N-[[3-bromo-4-(2,2-difluoroethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 63057848
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17295767
N-[[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-methoxyethanamine
CID 63057850
2-[2-bromo-6-methoxy-4-[(2-methoxyethylamino)methyl]phenoxy]ethanol
CID 55218721
N-[[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methyl]propan-1-amine
CID 107742455
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine
CID 107742112

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-(2,2-difluoroethoxy)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3,5-dibromo-4-(2,2-difluoroethoxy)phenyl]methyl]-2-methoxyethanamine (CID 107744660) is N-[[3,5-dibromo-4-(2,2-difluoroethoxy)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3,5-dibromo-4-(2,2-difluoroethoxy)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3,5-dibromo-4-(2,2-difluoroethoxy)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cc(Br)c(OCC(F)F)c(Br)c1.
What is the InChIKey of N-[[3,5-dibromo-4-(2,2-difluoroethoxy)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is KQSUZOMTTQYDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2F2NO2/c1-18-3-2-17-6-8-4-9(13)12(10(14)5-8)19-7-11(15)16/h4-5,11,17H,2-3,6-7H2,1H3.
What are the key properties of N-[[3,5-dibromo-4-(2,2-difluoroethoxy)phenyl]methyl]-2-methoxyethanamine?
N-[[3,5-dibromo-4-(2,2-difluoroethoxy)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 403.06 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dibromo-4-(2,2-difluoroethoxy)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 107744660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).