N-[2-(6,7-difluoro-1-benzofuran-3-yl)ethyl]propan-1-amine

C13H15F2NO — CID 81049785

IUPACN-[2-(6,7-difluoro-1-benzofuran-3-yl)ethyl]propan-1-amine
SMILESCCCNCCc1coc2c(F)c(F)ccc12
InChIInChI=1S/C13H15F2NO/c1-2-6-16-7-5-9-8-17-13-10(9)3-4-11(14)12(13)15/h3-4,8,16H,2,5-7H2,1H3
InChIKeyITHBATWAAQPSDB-UHFFFAOYSA-N
MW239.26 g/mol
LogP3.25
Rot. Bonds5

About N-[2-(6,7-difluoro-1-benzofuran-3-yl)ethyl]propan-1-amine

N-[2-(6,7-difluoro-1-benzofuran-3-yl)ethyl]propan-1-amine (PubChem CID 81049785) has the molecular formula C13H15F2NO and a molecular weight of 239.26 g/mol. Its IUPAC name is N-[2-(6,7-difluoro-1-benzofuran-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(6,7-difluoro-1-benzofuran-3-yl)ethyl]propan-1-amine
PubChem CID81049785
Molecular FormulaC13H15F2NO
Molecular Weight239.26 g/mol
Exact Mass239.11
IUPAC NameN-[2-(6,7-difluoro-1-benzofuran-3-yl)ethyl]propan-1-amine
SMILESCCCNCCc1coc2c(F)c(F)ccc12
InChIInChI=1S/C13H15F2NO/c1-2-6-16-7-5-9-8-17-13-10(9)3-4-11(14)12(13)15/h3-4,8,16H,2,5-7H2,1H3
InChIKeyITHBATWAAQPSDB-UHFFFAOYSA-N
XLogP3.25
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-2-(2,3,4-trifluorophenyl)ethanamine
CID 62965672
N-[2-(5,6-dimethyl-1-benzofuran-3-yl)ethyl]propan-1-amine
CID 81048608
ethane;N-[2-(2-fluorophenyl)ethyl]propan-1-amine
CID 155737133
N-ethyl-2-(4-fluoro-7-methyl-1-benzofuran-3-yl)ethanamine
CID 102990765
1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;N-propylpropan-1-amine
CID 160588868
N-[2-(5-phenyl-1-benzofuran-3-yl)ethyl]propan-1-amine
CID 81038290
N-[[6,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine
CID 114377274
3-(7-fluoro-1-benzofuran-3-yl)-N-methylpropan-1-amine
CID 117197480
N-ethyl-2-(5-propyl-1-benzofuran-3-yl)ethanamine
CID 81048090
2-(4-bromo-6,7-difluoro-1-benzofuran-3-yl)-N-methylethanamine
CID 107102981
N'-[(2,3-difluorophenyl)methyl]-N-propylpropane-1,3-diamine
CID 113410212
N-[2-(6,7-dichloro-1-benzofuran-3-yl)ethyl]-2-methylpropan-2-amine
CID 81048770

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-difluoro-1-benzofuran-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(6,7-difluoro-1-benzofuran-3-yl)ethyl]propan-1-amine (CID 81049785) is N-[2-(6,7-difluoro-1-benzofuran-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(6,7-difluoro-1-benzofuran-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(6,7-difluoro-1-benzofuran-3-yl)ethyl]propan-1-amine is CCCNCCc1coc2c(F)c(F)ccc12.
What is the InChIKey of N-[2-(6,7-difluoro-1-benzofuran-3-yl)ethyl]propan-1-amine?
The InChIKey is ITHBATWAAQPSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO/c1-2-6-16-7-5-9-8-17-13-10(9)3-4-11(14)12(13)15/h3-4,8,16H,2,5-7H2,1H3.
What are the key properties of N-[2-(6,7-difluoro-1-benzofuran-3-yl)ethyl]propan-1-amine?
N-[2-(6,7-difluoro-1-benzofuran-3-yl)ethyl]propan-1-amine has a molecular weight of 239.26 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-difluoro-1-benzofuran-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 81049785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).