N-[(7-fluoro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine

C16H20FNOS2 — CID 114730541

IUPACN-[(7-fluoro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(c1cc2cccc(F)c2o1)C1SCCSC1C
InChIInChI=1S/C16H20FNOS2/c1-3-18-14(16-10(2)20-7-8-21-16)13-9-11-5-4-6-12(17)15(11)19-13/h4-6,9-10,14,16,18H,3,7-8H2,1-2H3
InChIKeyZIWFDGCIISBVBI-UHFFFAOYSA-N
MW325.47 g/mol
LogP4.46
Rot. Bonds4

About N-[(7-fluoro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine

N-[(7-fluoro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine (PubChem CID 114730541) has the molecular formula C16H20FNOS2 and a molecular weight of 325.47 g/mol. Its IUPAC name is N-[(7-fluoro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(7-fluoro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
PubChem CID114730541
Molecular FormulaC16H20FNOS2
Molecular Weight325.47 g/mol
Exact Mass325.10
IUPAC NameN-[(7-fluoro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(c1cc2cccc(F)c2o1)C1SCCSC1C
InChIInChI=1S/C16H20FNOS2/c1-3-18-14(16-10(2)20-7-8-21-16)13-9-11-5-4-6-12(17)15(11)19-13/h4-6,9-10,14,16,18H,3,7-8H2,1-2H3
InChIKeyZIWFDGCIISBVBI-UHFFFAOYSA-N
XLogP4.46
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(7-fluoro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine with MolForge

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Related Compounds

N-[(7-fluoro-1-benzofuran-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 105047588
N-[(7-fluoro-1-benzofuran-2-yl)-(3-methylcyclohexyl)methyl]ethanamine
CID 114728259
1-(7-chloro-1-benzofuran-2-yl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
CID 114730533
N-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387104
N-[(3-methyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]ethanamine
CID 115387103
N-[(7-chloro-1-benzofuran-2-yl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 114729990
2-cyclopentyl-N-ethyl-1-(7-fluoro-1-benzofuran-2-yl)ethanamine
CID 105047443
N-[cyclopentyl-(7-fluoro-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114727995
N-ethyl-3,3,3-trifluoro-1-(7-fluoro-1-benzofuran-2-yl)propan-1-amine
CID 114728047
2-(2,3-difluorophenyl)-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115387174
N-[(3-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387225
N-ethyl-1-(7-fluoro-1-benzofuran-2-yl)-2-(oxolan-3-yl)ethanamine
CID 114730776

Frequently Asked Questions

What is the IUPAC name of N-[(7-fluoro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
The IUPAC name of N-[(7-fluoro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine (CID 114730541) is N-[(7-fluoro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(7-fluoro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(7-fluoro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine is CCNC(c1cc2cccc(F)c2o1)C1SCCSC1C.
What is the InChIKey of N-[(7-fluoro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
The InChIKey is ZIWFDGCIISBVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNOS2/c1-3-18-14(16-10(2)20-7-8-21-16)13-9-11-5-4-6-12(17)15(11)19-13/h4-6,9-10,14,16,18H,3,7-8H2,1-2H3.
What are the key properties of N-[(7-fluoro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
N-[(7-fluoro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine has a molecular weight of 325.47 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-fluoro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine is sourced from PubChem (CID 114730541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).