1-(5-fluoro-1-benzothiophen-2-yl)-4-methoxy-N,4-dimethylpentan-1-amine

C16H22FNOS — CID 103032221

IUPAC1-(5-fluoro-1-benzothiophen-2-yl)-4-methoxy-N,4-dimethylpentan-1-amine
SMILESCNC(CCC(C)(C)OC)c1cc2cc(F)ccc2s1
InChIInChI=1S/C16H22FNOS/c1-16(2,19-4)8-7-13(18-3)15-10-11-9-12(17)5-6-14(11)20-15/h5-6,9-10,13,18H,7-8H2,1-4H3
InChIKeyKCMVGJJUGCKJMC-UHFFFAOYSA-N
MW295.42 g/mol
LogP4.51
Rot. Bonds6

About 1-(5-fluoro-1-benzothiophen-2-yl)-4-methoxy-N,4-dimethylpentan-1-amine

1-(5-fluoro-1-benzothiophen-2-yl)-4-methoxy-N,4-dimethylpentan-1-amine (PubChem CID 103032221) has the molecular formula C16H22FNOS and a molecular weight of 295.42 g/mol. Its IUPAC name is 1-(5-fluoro-1-benzothiophen-2-yl)-4-methoxy-N,4-dimethylpentan-1-amine.

Molecular Properties

Compound Name1-(5-fluoro-1-benzothiophen-2-yl)-4-methoxy-N,4-dimethylpentan-1-amine
PubChem CID103032221
Molecular FormulaC16H22FNOS
Molecular Weight295.42 g/mol
Exact Mass295.14
IUPAC Name1-(5-fluoro-1-benzothiophen-2-yl)-4-methoxy-N,4-dimethylpentan-1-amine
SMILESCNC(CCC(C)(C)OC)c1cc2cc(F)ccc2s1
InChIInChI=1S/C16H22FNOS/c1-16(2,19-4)8-7-13(18-3)15-10-11-9-12(17)5-6-14(11)20-15/h5-6,9-10,13,18H,7-8H2,1-4H3
InChIKeyKCMVGJJUGCKJMC-UHFFFAOYSA-N
XLogP4.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1-benzothiophen-2-yl)-4-methoxy-N,4-dimethylpentan-1-amine?
The IUPAC name of 1-(5-fluoro-1-benzothiophen-2-yl)-4-methoxy-N,4-dimethylpentan-1-amine (CID 103032221) is 1-(5-fluoro-1-benzothiophen-2-yl)-4-methoxy-N,4-dimethylpentan-1-amine.
What is the SMILES notation for 1-(5-fluoro-1-benzothiophen-2-yl)-4-methoxy-N,4-dimethylpentan-1-amine?
The canonical SMILES for 1-(5-fluoro-1-benzothiophen-2-yl)-4-methoxy-N,4-dimethylpentan-1-amine is CNC(CCC(C)(C)OC)c1cc2cc(F)ccc2s1.
What is the InChIKey of 1-(5-fluoro-1-benzothiophen-2-yl)-4-methoxy-N,4-dimethylpentan-1-amine?
The InChIKey is KCMVGJJUGCKJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNOS/c1-16(2,19-4)8-7-13(18-3)15-10-11-9-12(17)5-6-14(11)20-15/h5-6,9-10,13,18H,7-8H2,1-4H3.
What are the key properties of 1-(5-fluoro-1-benzothiophen-2-yl)-4-methoxy-N,4-dimethylpentan-1-amine?
1-(5-fluoro-1-benzothiophen-2-yl)-4-methoxy-N,4-dimethylpentan-1-amine has a molecular weight of 295.42 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1-benzothiophen-2-yl)-4-methoxy-N,4-dimethylpentan-1-amine is sourced from PubChem (CID 103032221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).