5-chloro-3-N-(4-fluorophenyl)-1-benzothiophene-2,3-diamine

C14H10ClFN2S — CID 86582782

IUPAC5-chloro-3-N-(4-fluorophenyl)-1-benzothiophene-2,3-diamine
SMILESNc1sc2ccc(Cl)cc2c1Nc1ccc(F)cc1
InChIInChI=1S/C14H10ClFN2S/c15-8-1-6-12-11(7-8)13(14(17)19-12)18-10-4-2-9(16)3-5-10/h1-7,18H,17H2
InChIKeyZAERAUPGIBHWPQ-UHFFFAOYSA-N
MW292.77 g/mol
LogP5.02
Rot. Bonds2

About 5-chloro-3-N-(4-fluorophenyl)-1-benzothiophene-2,3-diamine

5-chloro-3-N-(4-fluorophenyl)-1-benzothiophene-2,3-diamine (PubChem CID 86582782) has the molecular formula C14H10ClFN2S and a molecular weight of 292.77 g/mol. Its IUPAC name is 5-chloro-3-N-(4-fluorophenyl)-1-benzothiophene-2,3-diamine.

Molecular Properties

Compound Name5-chloro-3-N-(4-fluorophenyl)-1-benzothiophene-2,3-diamine
PubChem CID86582782
Molecular FormulaC14H10ClFN2S
Molecular Weight292.77 g/mol
Exact Mass292.02
IUPAC Name5-chloro-3-N-(4-fluorophenyl)-1-benzothiophene-2,3-diamine
SMILESNc1sc2ccc(Cl)cc2c1Nc1ccc(F)cc1
InChIInChI=1S/C14H10ClFN2S/c15-8-1-6-12-11(7-8)13(14(17)19-12)18-10-4-2-9(16)3-5-10/h1-7,18H,17H2
InChIKeyZAERAUPGIBHWPQ-UHFFFAOYSA-N
XLogP5.02
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.77
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-N-(4-fluorophenyl)-1-benzothiophene-2,3-diamine?
The IUPAC name of 5-chloro-3-N-(4-fluorophenyl)-1-benzothiophene-2,3-diamine (CID 86582782) is 5-chloro-3-N-(4-fluorophenyl)-1-benzothiophene-2,3-diamine.
What is the SMILES notation for 5-chloro-3-N-(4-fluorophenyl)-1-benzothiophene-2,3-diamine?
The canonical SMILES for 5-chloro-3-N-(4-fluorophenyl)-1-benzothiophene-2,3-diamine is Nc1sc2ccc(Cl)cc2c1Nc1ccc(F)cc1.
What is the InChIKey of 5-chloro-3-N-(4-fluorophenyl)-1-benzothiophene-2,3-diamine?
The InChIKey is ZAERAUPGIBHWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2S/c15-8-1-6-12-11(7-8)13(14(17)19-12)18-10-4-2-9(16)3-5-10/h1-7,18H,17H2.
What are the key properties of 5-chloro-3-N-(4-fluorophenyl)-1-benzothiophene-2,3-diamine?
5-chloro-3-N-(4-fluorophenyl)-1-benzothiophene-2,3-diamine has a molecular weight of 292.77 g/mol, XLogP of 5.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-N-(4-fluorophenyl)-1-benzothiophene-2,3-diamine is sourced from PubChem (CID 86582782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).