1-(1-benzothiophen-3-yl)-N-(3-chloro-5-fluorophenyl)ethane-1,2-diamine

C16H14ClFN2S — CID 107364443

IUPAC1-(1-benzothiophen-3-yl)-N-(3-chloro-5-fluorophenyl)ethane-1,2-diamine
SMILESNCC(Nc1cc(F)cc(Cl)c1)c1csc2ccccc12
InChIInChI=1S/C16H14ClFN2S/c17-10-5-11(18)7-12(6-10)20-15(8-19)14-9-21-16-4-2-1-3-13(14)16/h1-7,9,15,20H,8,19H2
InChIKeyBEYICKZQMSGDGI-UHFFFAOYSA-N
MW320.82 g/mol
LogP4.81
Rot. Bonds4

About 1-(1-benzothiophen-3-yl)-N-(3-chloro-5-fluorophenyl)ethane-1,2-diamine

1-(1-benzothiophen-3-yl)-N-(3-chloro-5-fluorophenyl)ethane-1,2-diamine (PubChem CID 107364443) has the molecular formula C16H14ClFN2S and a molecular weight of 320.82 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-N-(3-chloro-5-fluorophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-N-(3-chloro-5-fluorophenyl)ethane-1,2-diamine
PubChem CID107364443
Molecular FormulaC16H14ClFN2S
Molecular Weight320.82 g/mol
Exact Mass320.06
IUPAC Name1-(1-benzothiophen-3-yl)-N-(3-chloro-5-fluorophenyl)ethane-1,2-diamine
SMILESNCC(Nc1cc(F)cc(Cl)c1)c1csc2ccccc12
InChIInChI=1S/C16H14ClFN2S/c17-10-5-11(18)7-12(6-10)20-15(8-19)14-9-21-16-4-2-1-3-13(14)16/h1-7,9,15,20H,8,19H2
InChIKeyBEYICKZQMSGDGI-UHFFFAOYSA-N
XLogP4.81
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-N-(3-chloro-5-fluorophenyl)ethane-1,2-diamine?
The IUPAC name of 1-(1-benzothiophen-3-yl)-N-(3-chloro-5-fluorophenyl)ethane-1,2-diamine (CID 107364443) is 1-(1-benzothiophen-3-yl)-N-(3-chloro-5-fluorophenyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-N-(3-chloro-5-fluorophenyl)ethane-1,2-diamine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-N-(3-chloro-5-fluorophenyl)ethane-1,2-diamine is NCC(Nc1cc(F)cc(Cl)c1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-N-(3-chloro-5-fluorophenyl)ethane-1,2-diamine?
The InChIKey is BEYICKZQMSGDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2S/c17-10-5-11(18)7-12(6-10)20-15(8-19)14-9-21-16-4-2-1-3-13(14)16/h1-7,9,15,20H,8,19H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-N-(3-chloro-5-fluorophenyl)ethane-1,2-diamine?
1-(1-benzothiophen-3-yl)-N-(3-chloro-5-fluorophenyl)ethane-1,2-diamine has a molecular weight of 320.82 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-N-(3-chloro-5-fluorophenyl)ethane-1,2-diamine is sourced from PubChem (CID 107364443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).