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

C9H7F2NOS — CID 130788461

IUPAC5-amino-7-(difluoromethyl)-1-benzothiophen-6-ol
SMILESNc1cc2ccsc2c(C(F)F)c1O
InChIInChI=1S/C9H7F2NOS/c10-9(11)6-7(13)5(12)3-4-1-2-14-8(4)6/h1-3,9,13H,12H2
InChIKeyMRSUHWZNLITFTN-UHFFFAOYSA-N
MW215.22 g/mol
LogP3.13
Rot. Bonds1

About 5-amino-7-(difluoromethyl)-1-benzothiophen-6-ol

5-amino-7-(difluoromethyl)-1-benzothiophen-6-ol (PubChem CID 130788461) has the molecular formula C9H7F2NOS and a molecular weight of 215.22 g/mol. Its IUPAC name is 5-amino-7-(difluoromethyl)-1-benzothiophen-6-ol.

Molecular Properties

Compound Name5-amino-7-(difluoromethyl)-1-benzothiophen-6-ol
PubChem CID130788461
Molecular FormulaC9H7F2NOS
Molecular Weight215.22 g/mol
Exact Mass215.02
IUPAC Name5-amino-7-(difluoromethyl)-1-benzothiophen-6-ol
SMILESNc1cc2ccsc2c(C(F)F)c1O
InChIInChI=1S/C9H7F2NOS/c10-9(11)6-7(13)5(12)3-4-1-2-14-8(4)6/h1-3,9,13H,12H2
InChIKeyMRSUHWZNLITFTN-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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(difluoromethyl)-1-benzothiophen-6-ol?
The IUPAC name of 5-amino-7-(difluoromethyl)-1-benzothiophen-6-ol (CID 130788461) is 5-amino-7-(difluoromethyl)-1-benzothiophen-6-ol.
What is the SMILES notation for 5-amino-7-(difluoromethyl)-1-benzothiophen-6-ol?
The canonical SMILES for 5-amino-7-(difluoromethyl)-1-benzothiophen-6-ol is Nc1cc2ccsc2c(C(F)F)c1O.
What is the InChIKey of 5-amino-7-(difluoromethyl)-1-benzothiophen-6-ol?
The InChIKey is MRSUHWZNLITFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NOS/c10-9(11)6-7(13)5(12)3-4-1-2-14-8(4)6/h1-3,9,13H,12H2.
What are the key properties of 5-amino-7-(difluoromethyl)-1-benzothiophen-6-ol?
5-amino-7-(difluoromethyl)-1-benzothiophen-6-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 5-amino-7-(difluoromethyl)-1-benzothiophen-6-ol is sourced from PubChem (CID 130788461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).