1-(1-benzofuran-2-yl)-1-(2-bromo-3,4-difluorophenyl)-N-methylmethanamine

C16H12BrF2NO — CID 107539018

IUPAC1-(1-benzofuran-2-yl)-1-(2-bromo-3,4-difluorophenyl)-N-methylmethanamine
SMILESCNC(c1cc2ccccc2o1)c1ccc(F)c(F)c1Br
InChIInChI=1S/C16H12BrF2NO/c1-20-16(10-6-7-11(18)15(19)14(10)17)13-8-9-4-2-3-5-12(9)21-13/h2-8,16,20H,1H3
InChIKeySRORJWHJNINBCC-UHFFFAOYSA-N
MW352.18 g/mol
LogP4.78
Rot. Bonds3

About 1-(1-benzofuran-2-yl)-1-(2-bromo-3,4-difluorophenyl)-N-methylmethanamine

1-(1-benzofuran-2-yl)-1-(2-bromo-3,4-difluorophenyl)-N-methylmethanamine (PubChem CID 107539018) has the molecular formula C16H12BrF2NO and a molecular weight of 352.18 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-1-(2-bromo-3,4-difluorophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-1-(2-bromo-3,4-difluorophenyl)-N-methylmethanamine
PubChem CID107539018
Molecular FormulaC16H12BrF2NO
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name1-(1-benzofuran-2-yl)-1-(2-bromo-3,4-difluorophenyl)-N-methylmethanamine
SMILESCNC(c1cc2ccccc2o1)c1ccc(F)c(F)c1Br
InChIInChI=1S/C16H12BrF2NO/c1-20-16(10-6-7-11(18)15(19)14(10)17)13-8-9-4-2-3-5-12(9)21-13/h2-8,16,20H,1H3
InChIKeySRORJWHJNINBCC-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_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzofuran-2-yl)-1-(3-bromo-2-fluorophenyl)-N-methylmethanamine
CID 106645563
1-(1-benzofuran-2-yl)-1-(2,5-difluorophenyl)-N-methylmethanamine
CID 63089727
[1-benzofuran-2-yl-(2,3,4-trifluorophenyl)methyl]hydrazine
CID 105218310
1-(3-bromo-2-fluorophenyl)-1-(5-chloro-1-benzofuran-2-yl)-N-methylmethanamine
CID 107953734
1-(1-benzofuran-2-yl)-1-(2,5-dimethylfuran-3-yl)-N-methylmethanamine
CID 105044001
1-(5-chloro-1-benzofuran-2-yl)-1-(2-fluorophenyl)-N-methylmethanamine
CID 114728517
1-(4-bromo-2-fluorophenyl)-1-(5-chloro-1-benzofuran-2-yl)-N-methylmethanamine
CID 114906435
[1-benzofuran-2-yl-(2,3-difluorophenyl)methyl]hydrazine
CID 105218365
1-(1-benzofuran-2-yl)-1-(2-fluoro-4,6-dimethylphenyl)-N-methylmethanamine
CID 106881512
N-[1-benzofuran-2-yl-(4-bromo-2-fluorophenyl)methyl]ethanamine
CID 114906570
1-(2-bromo-3-methylphenyl)-1-(5-fluoro-1-benzofuran-2-yl)-N-methylmethanamine
CID 107985443
1-(1-benzofuran-2-yl)-1-(3-chloro-2-methylphenyl)-N-methylmethanamine
CID 107103108

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-1-(2-bromo-3,4-difluorophenyl)-N-methylmethanamine?
The IUPAC name of 1-(1-benzofuran-2-yl)-1-(2-bromo-3,4-difluorophenyl)-N-methylmethanamine (CID 107539018) is 1-(1-benzofuran-2-yl)-1-(2-bromo-3,4-difluorophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-1-(2-bromo-3,4-difluorophenyl)-N-methylmethanamine?
The canonical SMILES for 1-(1-benzofuran-2-yl)-1-(2-bromo-3,4-difluorophenyl)-N-methylmethanamine is CNC(c1cc2ccccc2o1)c1ccc(F)c(F)c1Br.
What is the InChIKey of 1-(1-benzofuran-2-yl)-1-(2-bromo-3,4-difluorophenyl)-N-methylmethanamine?
The InChIKey is SRORJWHJNINBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2NO/c1-20-16(10-6-7-11(18)15(19)14(10)17)13-8-9-4-2-3-5-12(9)21-13/h2-8,16,20H,1H3.
What are the key properties of 1-(1-benzofuran-2-yl)-1-(2-bromo-3,4-difluorophenyl)-N-methylmethanamine?
1-(1-benzofuran-2-yl)-1-(2-bromo-3,4-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-2-yl)-1-(2-bromo-3,4-difluorophenyl)-N-methylmethanamine is sourced from PubChem (CID 107539018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).