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

C15H12ClFN2S — CID 86580674

IUPAC3-N-(3-chloro-4-fluorophenyl)-5-methyl-1-benzothiophene-2,3-diamine
SMILESCc1ccc2sc(N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C15H12ClFN2S/c1-8-2-5-13-10(6-8)14(15(18)20-13)19-9-3-4-12(17)11(16)7-9/h2-7,19H,18H2,1H3
InChIKeyPVJGAGMNDHYOFR-UHFFFAOYSA-N
MW306.79 g/mol
LogP5.33
Rot. Bonds2

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

3-N-(3-chloro-4-fluorophenyl)-5-methyl-1-benzothiophene-2,3-diamine (PubChem CID 86580674) has the molecular formula C15H12ClFN2S and a molecular weight of 306.79 g/mol. Its IUPAC name is 3-N-(3-chloro-4-fluorophenyl)-5-methyl-1-benzothiophene-2,3-diamine.

Molecular Properties

Compound Name3-N-(3-chloro-4-fluorophenyl)-5-methyl-1-benzothiophene-2,3-diamine
PubChem CID86580674
Molecular FormulaC15H12ClFN2S
Molecular Weight306.79 g/mol
Exact Mass306.04
IUPAC Name3-N-(3-chloro-4-fluorophenyl)-5-methyl-1-benzothiophene-2,3-diamine
SMILESCc1ccc2sc(N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C15H12ClFN2S/c1-8-2-5-13-10(6-8)14(15(18)20-13)19-9-3-4-12(17)11(16)7-9/h2-7,19H,18H2,1H3
InChIKeyPVJGAGMNDHYOFR-UHFFFAOYSA-N
XLogP5.33
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.79
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-4-fluorophenyl)-5-methyl-1-benzothiophene-2,3-diamine?
The IUPAC name of 3-N-(3-chloro-4-fluorophenyl)-5-methyl-1-benzothiophene-2,3-diamine (CID 86580674) is 3-N-(3-chloro-4-fluorophenyl)-5-methyl-1-benzothiophene-2,3-diamine.
What is the SMILES notation for 3-N-(3-chloro-4-fluorophenyl)-5-methyl-1-benzothiophene-2,3-diamine?
The canonical SMILES for 3-N-(3-chloro-4-fluorophenyl)-5-methyl-1-benzothiophene-2,3-diamine is Cc1ccc2sc(N)c(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of 3-N-(3-chloro-4-fluorophenyl)-5-methyl-1-benzothiophene-2,3-diamine?
The InChIKey is PVJGAGMNDHYOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2S/c1-8-2-5-13-10(6-8)14(15(18)20-13)19-9-3-4-12(17)11(16)7-9/h2-7,19H,18H2,1H3.
What are the key properties of 3-N-(3-chloro-4-fluorophenyl)-5-methyl-1-benzothiophene-2,3-diamine?
3-N-(3-chloro-4-fluorophenyl)-5-methyl-1-benzothiophene-2,3-diamine has a molecular weight of 306.79 g/mol, XLogP of 5.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chloro-4-fluorophenyl)-5-methyl-1-benzothiophene-2,3-diamine is sourced from PubChem (CID 86580674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).