N-[(6-chloro-7-fluoro-1-benzofuran-3-yl)methyl]-2-methoxyethanamine

C12H13ClFNO2 — CID 116691026

IUPACN-[(6-chloro-7-fluoro-1-benzofuran-3-yl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1coc2c(F)c(Cl)ccc12
InChIInChI=1S/C12H13ClFNO2/c1-16-5-4-15-6-8-7-17-12-9(8)2-3-10(13)11(12)14/h2-3,7,15H,4-6H2,1H3
InChIKeyKKPQQMITRHIVMY-UHFFFAOYSA-N
MW257.69 g/mol
LogP2.96
Rot. Bonds5

About N-[(6-chloro-7-fluoro-1-benzofuran-3-yl)methyl]-2-methoxyethanamine

N-[(6-chloro-7-fluoro-1-benzofuran-3-yl)methyl]-2-methoxyethanamine (PubChem CID 116691026) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is N-[(6-chloro-7-fluoro-1-benzofuran-3-yl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(6-chloro-7-fluoro-1-benzofuran-3-yl)methyl]-2-methoxyethanamine
PubChem CID116691026
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC NameN-[(6-chloro-7-fluoro-1-benzofuran-3-yl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1coc2c(F)c(Cl)ccc12
InChIInChI=1S/C12H13ClFNO2/c1-16-5-4-15-6-8-7-17-12-9(8)2-3-10(13)11(12)14/h2-3,7,15H,4-6H2,1H3
InChIKeyKKPQQMITRHIVMY-UHFFFAOYSA-N
XLogP2.96
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.96
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-[(2,3-difluoro-4-methylphenyl)methyl]-2-methoxyethanamine
CID 107513371
N-[(3-chloro-2-methoxyphenyl)methyl]-2-methoxyethanamine
CID 112610577
N-[(5-ethyl-7-methoxy-1-benzofuran-3-yl)methyl]-2-methoxyethanamine
CID 107669334
N'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 113410553
N-[[5-(3-chloro-2-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 81262930
N-[(7-chloro-2,8-dimethylquinolin-4-yl)methyl]-2-methoxyethanamine
CID 82449491
N-[(2-fluorophenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17294446
N-[2-(3-chloro-2-fluorophenoxy)ethyl]-2-methoxyethanamine
CID 116690537
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17294438
N-[[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methoxyethanamine
CID 115954964
2-[(3-chloro-2-fluorophenyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 115695765
N-[(8-chloro-5-methoxynaphthalen-2-yl)methyl]-2-methoxyethanamine;hydrochloride
CID 90673364

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-7-fluoro-1-benzofuran-3-yl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(6-chloro-7-fluoro-1-benzofuran-3-yl)methyl]-2-methoxyethanamine (CID 116691026) is N-[(6-chloro-7-fluoro-1-benzofuran-3-yl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(6-chloro-7-fluoro-1-benzofuran-3-yl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(6-chloro-7-fluoro-1-benzofuran-3-yl)methyl]-2-methoxyethanamine is COCCNCc1coc2c(F)c(Cl)ccc12.
What is the InChIKey of N-[(6-chloro-7-fluoro-1-benzofuran-3-yl)methyl]-2-methoxyethanamine?
The InChIKey is KKPQQMITRHIVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c1-16-5-4-15-6-8-7-17-12-9(8)2-3-10(13)11(12)14/h2-3,7,15H,4-6H2,1H3.
What are the key properties of N-[(6-chloro-7-fluoro-1-benzofuran-3-yl)methyl]-2-methoxyethanamine?
N-[(6-chloro-7-fluoro-1-benzofuran-3-yl)methyl]-2-methoxyethanamine has a molecular weight of 257.69 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-7-fluoro-1-benzofuran-3-yl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 116691026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).