4-(difluoromethyl)-1-benzothiophene-6,7-diamine

C9H8F2N2S — CID 130884046

IUPAC4-(difluoromethyl)-1-benzothiophene-6,7-diamine
SMILESNc1cc(C(F)F)c2ccsc2c1N
InChIInChI=1S/C9H8F2N2S/c10-9(11)5-3-6(12)7(13)8-4(5)1-2-14-8/h1-3,9H,12-13H2
InChIKeyUDQDEXUNLLLSDD-UHFFFAOYSA-N
MW214.24 g/mol
LogP3.00
Rot. Bonds1

About 4-(difluoromethyl)-1-benzothiophene-6,7-diamine

4-(difluoromethyl)-1-benzothiophene-6,7-diamine (PubChem CID 130884046) has the molecular formula C9H8F2N2S and a molecular weight of 214.24 g/mol. Its IUPAC name is 4-(difluoromethyl)-1-benzothiophene-6,7-diamine.

Molecular Properties

Compound Name4-(difluoromethyl)-1-benzothiophene-6,7-diamine
PubChem CID130884046
Molecular FormulaC9H8F2N2S
Molecular Weight214.24 g/mol
Exact Mass214.04
IUPAC Name4-(difluoromethyl)-1-benzothiophene-6,7-diamine
SMILESNc1cc(C(F)F)c2ccsc2c1N
InChIInChI=1S/C9H8F2N2S/c10-9(11)5-3-6(12)7(13)8-4(5)1-2-14-8/h1-3,9H,12-13H2
InChIKeyUDQDEXUNLLLSDD-UHFFFAOYSA-N
XLogP3.00
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-1-benzothiophene-6,7-diamine?
The IUPAC name of 4-(difluoromethyl)-1-benzothiophene-6,7-diamine (CID 130884046) is 4-(difluoromethyl)-1-benzothiophene-6,7-diamine.
What is the SMILES notation for 4-(difluoromethyl)-1-benzothiophene-6,7-diamine?
The canonical SMILES for 4-(difluoromethyl)-1-benzothiophene-6,7-diamine is Nc1cc(C(F)F)c2ccsc2c1N.
What is the InChIKey of 4-(difluoromethyl)-1-benzothiophene-6,7-diamine?
The InChIKey is UDQDEXUNLLLSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2S/c10-9(11)5-3-6(12)7(13)8-4(5)1-2-14-8/h1-3,9H,12-13H2.
What are the key properties of 4-(difluoromethyl)-1-benzothiophene-6,7-diamine?
4-(difluoromethyl)-1-benzothiophene-6,7-diamine has a molecular weight of 214.24 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-1-benzothiophene-6,7-diamine is sourced from PubChem (CID 130884046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).