6-amino-7-(difluoromethyl)-1-benzothiophen-3-ol

C9H7F2NOS — CID 130865411

IUPAC6-amino-7-(difluoromethyl)-1-benzothiophen-3-ol
SMILESNc1ccc2c(O)csc2c1C(F)F
InChIInChI=1S/C9H7F2NOS/c10-9(11)7-5(12)2-1-4-6(13)3-14-8(4)7/h1-3,9,13H,12H2
InChIKeyUTJQPROPCCYBES-UHFFFAOYSA-N
MW215.22 g/mol
LogP3.13
Rot. Bonds1

About 6-amino-7-(difluoromethyl)-1-benzothiophen-3-ol

6-amino-7-(difluoromethyl)-1-benzothiophen-3-ol (PubChem CID 130865411) has the molecular formula C9H7F2NOS and a molecular weight of 215.22 g/mol. Its IUPAC name is 6-amino-7-(difluoromethyl)-1-benzothiophen-3-ol.

Molecular Properties

Compound Name6-amino-7-(difluoromethyl)-1-benzothiophen-3-ol
PubChem CID130865411
Molecular FormulaC9H7F2NOS
Molecular Weight215.22 g/mol
Exact Mass215.02
IUPAC Name6-amino-7-(difluoromethyl)-1-benzothiophen-3-ol
SMILESNc1ccc2c(O)csc2c1C(F)F
InChIInChI=1S/C9H7F2NOS/c10-9(11)7-5(12)2-1-4-6(13)3-14-8(4)7/h1-3,9,13H,12H2
InChIKeyUTJQPROPCCYBES-UHFFFAOYSA-N
XLogP3.13
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.22
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(difluoromethyl)-1-benzothiophen-3-ol?
The IUPAC name of 6-amino-7-(difluoromethyl)-1-benzothiophen-3-ol (CID 130865411) is 6-amino-7-(difluoromethyl)-1-benzothiophen-3-ol.
What is the SMILES notation for 6-amino-7-(difluoromethyl)-1-benzothiophen-3-ol?
The canonical SMILES for 6-amino-7-(difluoromethyl)-1-benzothiophen-3-ol is Nc1ccc2c(O)csc2c1C(F)F.
What is the InChIKey of 6-amino-7-(difluoromethyl)-1-benzothiophen-3-ol?
The InChIKey is UTJQPROPCCYBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NOS/c10-9(11)7-5(12)2-1-4-6(13)3-14-8(4)7/h1-3,9,13H,12H2.
What are the key properties of 6-amino-7-(difluoromethyl)-1-benzothiophen-3-ol?
6-amino-7-(difluoromethyl)-1-benzothiophen-3-ol has a molecular weight of 215.22 g/mol, XLogP of 3.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(difluoromethyl)-1-benzothiophen-3-ol is sourced from PubChem (CID 130865411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).