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

C14H10ClFN2S — CID 86582634

IUPAC3-N-(3-chloro-4-fluorophenyl)-1-benzothiophene-2,3-diamine
SMILESNc1sc2ccccc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H10ClFN2S/c15-10-7-8(5-6-11(10)16)18-13-9-3-1-2-4-12(9)19-14(13)17/h1-7,18H,17H2
InChIKeyHTZIALASKVSNTG-UHFFFAOYSA-N
MW292.77 g/mol
LogP5.02
Rot. Bonds2

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

3-N-(3-chloro-4-fluorophenyl)-1-benzothiophene-2,3-diamine (PubChem CID 86582634) has the molecular formula C14H10ClFN2S and a molecular weight of 292.77 g/mol. Its IUPAC name is 3-N-(3-chloro-4-fluorophenyl)-1-benzothiophene-2,3-diamine.

Molecular Properties

Compound Name3-N-(3-chloro-4-fluorophenyl)-1-benzothiophene-2,3-diamine
PubChem CID86582634
Molecular FormulaC14H10ClFN2S
Molecular Weight292.77 g/mol
Exact Mass292.02
IUPAC Name3-N-(3-chloro-4-fluorophenyl)-1-benzothiophene-2,3-diamine
SMILESNc1sc2ccccc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H10ClFN2S/c15-10-7-8(5-6-11(10)16)18-13-9-3-1-2-4-12(9)19-14(13)17/h1-7,18H,17H2
InChIKeyHTZIALASKVSNTG-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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Related Compounds

N-(1-benzothiophen-3-yl)-N'-(3-chloro-4-fluorophenyl)urea
CID 2816295
N3-(3-Chloro-4-fluorophenyl)-5-methylbenzo [b]thiophene-2,3-diamine
CID 86580674
N3-(4-Fluorophenyl) benzo[b] thiophene-2,3-diamine
CID 86580676
N3-(3-Fluorophenyl) benzo[b] thiophene-2,3-diamine
CID 86582635
5-Bromo-N3-(3-chloro-4-fluorophenyl) benzo[b] thiophene-2,3-diamine
CID 86582636
N3-(4-Chloro-3-(trifluoro-methyl)phenyl) benzo[b] thiophene-2,3-diamine
CID 86582637
N3-(4-Fluoro-3-(trifluoro-methyl)phenyl) benzo[b] thiophene-2,3-diamine
CID 86582779
5-Chloro-N3-phenylbenzo[b] thiophene-2,3-diamine
CID 86582781
5-Chloro-N3-(4-fluorophenyl) benzo[b] thiophene-2,3-diamine
CID 86582782
N3-(3-Ethynyl-phenyl)-1-benzothio-phene-2,3-diamine
CID 86582785
N3-phenylbenzo[b]thiophene-2,3-diamine
CID 86709236
5-chloro-3-N-(3-chloro-4-fluorophenyl)-1-benzothiophene-2,3-diamine;hydrochloride
CID 117698165

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-4-fluorophenyl)-1-benzothiophene-2,3-diamine?
The IUPAC name of 3-N-(3-chloro-4-fluorophenyl)-1-benzothiophene-2,3-diamine (CID 86582634) is 3-N-(3-chloro-4-fluorophenyl)-1-benzothiophene-2,3-diamine.
What is the SMILES notation for 3-N-(3-chloro-4-fluorophenyl)-1-benzothiophene-2,3-diamine?
The canonical SMILES for 3-N-(3-chloro-4-fluorophenyl)-1-benzothiophene-2,3-diamine is Nc1sc2ccccc2c1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-N-(3-chloro-4-fluorophenyl)-1-benzothiophene-2,3-diamine?
The InChIKey is HTZIALASKVSNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2S/c15-10-7-8(5-6-11(10)16)18-13-9-3-1-2-4-12(9)19-14(13)17/h1-7,18H,17H2.
What are the key properties of 3-N-(3-chloro-4-fluorophenyl)-1-benzothiophene-2,3-diamine?
3-N-(3-chloro-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 3-N-(3-chloro-4-fluorophenyl)-1-benzothiophene-2,3-diamine is sourced from PubChem (CID 86582634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).