N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N,2,2-trimethylpropan-1-amine

C17H25FN2S — CID 62462981

IUPACN-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N,2,2-trimethylpropan-1-amine
SMILESCNCc1sc2cccc(F)c2c1CN(C)CC(C)(C)C
InChIInChI=1S/C17H25FN2S/c1-17(2,3)11-20(5)10-12-15(9-19-4)21-14-8-6-7-13(18)16(12)14/h6-8,19H,9-11H2,1-5H3
InChIKeyOMWMHYCAJWKOTL-UHFFFAOYSA-N
MW308.47 g/mol
LogP4.24
Rot. Bonds5

About N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N,2,2-trimethylpropan-1-amine

N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N,2,2-trimethylpropan-1-amine (PubChem CID 62462981) has the molecular formula C17H25FN2S and a molecular weight of 308.47 g/mol. Its IUPAC name is N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N,2,2-trimethylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N,2,2-trimethylpropan-1-amine
PubChem CID62462981
Molecular FormulaC17H25FN2S
Molecular Weight308.47 g/mol
Exact Mass308.17
IUPAC NameN-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N,2,2-trimethylpropan-1-amine
SMILESCNCc1sc2cccc(F)c2c1CN(C)CC(C)(C)C
InChIInChI=1S/C17H25FN2S/c1-17(2,3)11-20(5)10-12-15(9-19-4)21-14-8-6-7-13(18)16(12)14/h6-8,19H,9-11H2,1-5H3
InChIKeyOMWMHYCAJWKOTL-UHFFFAOYSA-N
XLogP4.24
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N,2,2-trimethylpropan-1-amine?
The IUPAC name of N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N,2,2-trimethylpropan-1-amine (CID 62462981) is N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N,2,2-trimethylpropan-1-amine.
What is the SMILES notation for N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N,2,2-trimethylpropan-1-amine?
The canonical SMILES for N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N,2,2-trimethylpropan-1-amine is CNCc1sc2cccc(F)c2c1CN(C)CC(C)(C)C.
What is the InChIKey of N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N,2,2-trimethylpropan-1-amine?
The InChIKey is OMWMHYCAJWKOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2S/c1-17(2,3)11-20(5)10-12-15(9-19-4)21-14-8-6-7-13(18)16(12)14/h6-8,19H,9-11H2,1-5H3.
What are the key properties of N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N,2,2-trimethylpropan-1-amine?
N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N,2,2-trimethylpropan-1-amine has a molecular weight of 308.47 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N,2,2-trimethylpropan-1-amine is sourced from PubChem (CID 62462981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).