2-(2-chloro-5-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine

C17H17ClFNS — CID 102622691

IUPAC2-(2-chloro-5-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
SMILESCNC(Cc1cc(F)ccc1Cl)C1CSc2ccccc21
InChIInChI=1S/C17H17ClFNS/c1-20-16(9-11-8-12(19)6-7-15(11)18)14-10-21-17-5-3-2-4-13(14)17/h2-8,14,16,20H,9-10H2,1H3
InChIKeyHGLLERBBYZINRK-UHFFFAOYSA-N
MW321.85 g/mol
LogP4.50
Rot. Bonds4

About 2-(2-chloro-5-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine

2-(2-chloro-5-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine (PubChem CID 102622691) has the molecular formula C17H17ClFNS and a molecular weight of 321.85 g/mol. Its IUPAC name is 2-(2-chloro-5-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(2-chloro-5-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
PubChem CID102622691
Molecular FormulaC17H17ClFNS
Molecular Weight321.85 g/mol
Exact Mass321.08
IUPAC Name2-(2-chloro-5-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
SMILESCNC(Cc1cc(F)ccc1Cl)C1CSc2ccccc21
InChIInChI=1S/C17H17ClFNS/c1-20-16(9-11-8-12(19)6-7-15(11)18)14-10-21-17-5-3-2-4-13(14)17/h2-8,14,16,20H,9-10H2,1H3
InChIKeyHGLLERBBYZINRK-UHFFFAOYSA-N
XLogP4.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine?
The IUPAC name of 2-(2-chloro-5-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine (CID 102622691) is 2-(2-chloro-5-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine.
What is the SMILES notation for 2-(2-chloro-5-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine?
The canonical SMILES for 2-(2-chloro-5-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine is CNC(Cc1cc(F)ccc1Cl)C1CSc2ccccc21.
What is the InChIKey of 2-(2-chloro-5-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine?
The InChIKey is HGLLERBBYZINRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNS/c1-20-16(9-11-8-12(19)6-7-15(11)18)14-10-21-17-5-3-2-4-13(14)17/h2-8,14,16,20H,9-10H2,1H3.
What are the key properties of 2-(2-chloro-5-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine?
2-(2-chloro-5-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine has a molecular weight of 321.85 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine is sourced from PubChem (CID 102622691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).