N-ethyl-1-(6-fluoro-1-benzothiophen-2-yl)-4-methylpent-4-en-1-amine

C16H20FNS — CID 105039626

IUPACN-ethyl-1-(6-fluoro-1-benzothiophen-2-yl)-4-methylpent-4-en-1-amine
SMILESC=C(C)CCC(NCC)c1cc2ccc(F)cc2s1
InChIInChI=1S/C16H20FNS/c1-4-18-14(8-5-11(2)3)16-9-12-6-7-13(17)10-15(12)19-16/h6-7,9-10,14,18H,2,4-5,8H2,1,3H3
InChIKeyPTKLYTYZDLWFHV-UHFFFAOYSA-N
MW277.41 g/mol
LogP5.05
Rot. Bonds6

About N-ethyl-1-(6-fluoro-1-benzothiophen-2-yl)-4-methylpent-4-en-1-amine

N-ethyl-1-(6-fluoro-1-benzothiophen-2-yl)-4-methylpent-4-en-1-amine (PubChem CID 105039626) has the molecular formula C16H20FNS and a molecular weight of 277.41 g/mol. Its IUPAC name is N-ethyl-1-(6-fluoro-1-benzothiophen-2-yl)-4-methylpent-4-en-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(6-fluoro-1-benzothiophen-2-yl)-4-methylpent-4-en-1-amine
PubChem CID105039626
Molecular FormulaC16H20FNS
Molecular Weight277.41 g/mol
Exact Mass277.13
IUPAC NameN-ethyl-1-(6-fluoro-1-benzothiophen-2-yl)-4-methylpent-4-en-1-amine
SMILESC=C(C)CCC(NCC)c1cc2ccc(F)cc2s1
InChIInChI=1S/C16H20FNS/c1-4-18-14(8-5-11(2)3)16-9-12-6-7-13(17)10-15(12)19-16/h6-7,9-10,14,18H,2,4-5,8H2,1,3H3
InChIKeyPTKLYTYZDLWFHV-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.41
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(6-fluoro-1-benzothiophen-2-yl)-4-methylpent-4-en-1-amine
CID 105039458
4,4,4-trifluoro-1-(6-fluoro-1-benzothiophen-2-yl)-N-propylbutan-1-amine
CID 104992759
N-ethyl-4,4,4-trifluoro-1-(5-fluoro-1-benzothiophen-2-yl)butan-1-amine
CID 105156465
2-(5-bromothiophen-2-yl)-N-ethyl-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine
CID 115841174
N-ethyl-1-[5-fluoro-2-(trifluoromethyl)phenyl]-4-methylpent-4-en-1-amine
CID 114475641
1-(5-bromothiophen-2-yl)-N-ethyl-4-methylpent-4-en-1-amine
CID 114474799
[1-(1-benzothiophen-2-yl)-4-methylpent-4-enyl]hydrazine
CID 105335873
1-(6-fluoro-1-benzothiophen-2-yl)pentylhydrazine
CID 105293758
[1-(6-fluoro-1-benzothiophen-2-yl)-5,5-dimethylhexyl]hydrazine
CID 114211702
1-(6-fluoro-1-benzothiophen-2-yl)-2-methylprop-2-en-1-amine
CID 105005309
1-(6-fluoro-1-benzothiophen-2-yl)-N-methyloctan-1-amine
CID 115832398
N-[(4-bromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methyl]ethanamine
CID 81114889

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(6-fluoro-1-benzothiophen-2-yl)-4-methylpent-4-en-1-amine?
The IUPAC name of N-ethyl-1-(6-fluoro-1-benzothiophen-2-yl)-4-methylpent-4-en-1-amine (CID 105039626) is N-ethyl-1-(6-fluoro-1-benzothiophen-2-yl)-4-methylpent-4-en-1-amine.
What is the SMILES notation for N-ethyl-1-(6-fluoro-1-benzothiophen-2-yl)-4-methylpent-4-en-1-amine?
The canonical SMILES for N-ethyl-1-(6-fluoro-1-benzothiophen-2-yl)-4-methylpent-4-en-1-amine is C=C(C)CCC(NCC)c1cc2ccc(F)cc2s1.
What is the InChIKey of N-ethyl-1-(6-fluoro-1-benzothiophen-2-yl)-4-methylpent-4-en-1-amine?
The InChIKey is PTKLYTYZDLWFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNS/c1-4-18-14(8-5-11(2)3)16-9-12-6-7-13(17)10-15(12)19-16/h6-7,9-10,14,18H,2,4-5,8H2,1,3H3.
What are the key properties of N-ethyl-1-(6-fluoro-1-benzothiophen-2-yl)-4-methylpent-4-en-1-amine?
N-ethyl-1-(6-fluoro-1-benzothiophen-2-yl)-4-methylpent-4-en-1-amine has a molecular weight of 277.41 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(6-fluoro-1-benzothiophen-2-yl)-4-methylpent-4-en-1-amine is sourced from PubChem (CID 105039626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).