2-(3-chloro-4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine

C16H17ClFNS — CID 103043075

IUPAC2-(3-chloro-4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
SMILESNC(Cc1ccc(F)c(Cl)c1)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H17ClFNS/c17-12-7-10(5-6-13(12)18)8-14(19)16-9-11-3-1-2-4-15(11)20-16/h5-7,9,14H,1-4,8,19H2
InChIKeyOMLNOHHCTUEHHV-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.66
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine

2-(3-chloro-4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine (PubChem CID 103043075) has the molecular formula C16H17ClFNS and a molecular weight of 309.84 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
PubChem CID103043075
Molecular FormulaC16H17ClFNS
Molecular Weight309.84 g/mol
Exact Mass309.08
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
SMILESNC(Cc1ccc(F)c(Cl)c1)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H17ClFNS/c17-12-7-10(5-6-13(12)18)8-14(19)16-9-11-3-1-2-4-15(11)20-16/h5-7,9,14H,1-4,8,19H2
InChIKeyOMLNOHHCTUEHHV-UHFFFAOYSA-N
XLogP4.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine (CID 103043075) is 2-(3-chloro-4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine is NC(Cc1ccc(F)c(Cl)c1)c1cc2c(s1)CCCC2.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
The InChIKey is OMLNOHHCTUEHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNS/c17-12-7-10(5-6-13(12)18)8-14(19)16-9-11-3-1-2-4-15(11)20-16/h5-7,9,14H,1-4,8,19H2.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
2-(3-chloro-4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine has a molecular weight of 309.84 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine is sourced from PubChem (CID 103043075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).