1-(1-benzofuran-3-yl)-1-(3-bromo-2,6-difluorophenyl)-N-methylmethanamine

C16H12BrF2NO — CID 106942961

IUPAC1-(1-benzofuran-3-yl)-1-(3-bromo-2,6-difluorophenyl)-N-methylmethanamine
SMILESCNC(c1c(F)ccc(Br)c1F)c1coc2ccccc12
InChIInChI=1S/C16H12BrF2NO/c1-20-16(14-12(18)7-6-11(17)15(14)19)10-8-21-13-5-3-2-4-9(10)13/h2-8,16,20H,1H3
InChIKeyJSFPLNYEYMBTNH-UHFFFAOYSA-N
MW352.18 g/mol
LogP4.78
Rot. Bonds3

About 1-(1-benzofuran-3-yl)-1-(3-bromo-2,6-difluorophenyl)-N-methylmethanamine

1-(1-benzofuran-3-yl)-1-(3-bromo-2,6-difluorophenyl)-N-methylmethanamine (PubChem CID 106942961) has the molecular formula C16H12BrF2NO and a molecular weight of 352.18 g/mol. Its IUPAC name is 1-(1-benzofuran-3-yl)-1-(3-bromo-2,6-difluorophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(1-benzofuran-3-yl)-1-(3-bromo-2,6-difluorophenyl)-N-methylmethanamine
PubChem CID106942961
Molecular FormulaC16H12BrF2NO
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name1-(1-benzofuran-3-yl)-1-(3-bromo-2,6-difluorophenyl)-N-methylmethanamine
SMILESCNC(c1c(F)ccc(Br)c1F)c1coc2ccccc12
InChIInChI=1S/C16H12BrF2NO/c1-20-16(14-12(18)7-6-11(17)15(14)19)10-8-21-13-5-3-2-4-9(10)13/h2-8,16,20H,1H3
InChIKeyJSFPLNYEYMBTNH-UHFFFAOYSA-N
XLogP4.78
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)-1-(2-fluoro-3-methylphenyl)-N-methylmethanamine
CID 106944665
1-(1-benzofuran-3-yl)-1-(3-fluoro-4-pyridinyl)-N-methylmethanamine
CID 104738663
1-(3-bromo-2,6-difluorophenyl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine
CID 106942434
1-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(3-methyl-4-pyridinyl)methanamine
CID 106942954
[1-benzofuran-3-yl-(5-bromo-2-fluorophenyl)methyl]hydrazine
CID 105262493
1-(1-benzofuran-3-yl)-2,2,2-trifluoro-N-methylethanamine
CID 116961416
[(3-bromo-2,6-difluorophenyl)-(2-methylphenyl)methyl]hydrazine
CID 106945251
1-(3-bromo-2,6-difluorophenyl)-1-(5-fluoro-2-pyridinyl)-N-methylmethanamine
CID 106942832
1-(1-benzofuran-3-yl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine
CID 113370643
2-(1-benzofuran-3-yl)-2-(methylamino)acetonitrile
CID 116955062
1-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-5-methylphenyl)-N-methylmethanamine
CID 106944481
1-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine
CID 107978022

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-3-yl)-1-(3-bromo-2,6-difluorophenyl)-N-methylmethanamine?
The IUPAC name of 1-(1-benzofuran-3-yl)-1-(3-bromo-2,6-difluorophenyl)-N-methylmethanamine (CID 106942961) is 1-(1-benzofuran-3-yl)-1-(3-bromo-2,6-difluorophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(1-benzofuran-3-yl)-1-(3-bromo-2,6-difluorophenyl)-N-methylmethanamine?
The canonical SMILES for 1-(1-benzofuran-3-yl)-1-(3-bromo-2,6-difluorophenyl)-N-methylmethanamine is CNC(c1c(F)ccc(Br)c1F)c1coc2ccccc12.
What is the InChIKey of 1-(1-benzofuran-3-yl)-1-(3-bromo-2,6-difluorophenyl)-N-methylmethanamine?
The InChIKey is JSFPLNYEYMBTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2NO/c1-20-16(14-12(18)7-6-11(17)15(14)19)10-8-21-13-5-3-2-4-9(10)13/h2-8,16,20H,1H3.
What are the key properties of 1-(1-benzofuran-3-yl)-1-(3-bromo-2,6-difluorophenyl)-N-methylmethanamine?
1-(1-benzofuran-3-yl)-1-(3-bromo-2,6-difluorophenyl)-N-methylmethanamine has a molecular weight of 352.18 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-3-yl)-1-(3-bromo-2,6-difluorophenyl)-N-methylmethanamine is sourced from PubChem (CID 106942961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).