N-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2,2-difluoroethyl]hydroxylamine

C12H13F2NO3S — CID 164708081

IUPACN-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2,2-difluoroethyl]hydroxylamine
SMILESCOc1cc2cc(C(F)(F)CNO)sc2cc1OC
InChIInChI=1S/C12H13F2NO3S/c1-17-8-3-7-4-11(12(13,14)6-15-16)19-10(7)5-9(8)18-2/h3-5,15-16H,6H2,1-2H3
InChIKeyRKSFJMYHAGDVEB-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.99
Rot. Bonds5

About N-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2,2-difluoroethyl]hydroxylamine

N-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2,2-difluoroethyl]hydroxylamine (PubChem CID 164708081) has the molecular formula C12H13F2NO3S and a molecular weight of 289.30 g/mol. Its IUPAC name is N-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2,2-difluoroethyl]hydroxylamine.

Molecular Properties

Compound NameN-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2,2-difluoroethyl]hydroxylamine
PubChem CID164708081
Molecular FormulaC12H13F2NO3S
Molecular Weight289.30 g/mol
Exact Mass289.06
IUPAC NameN-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2,2-difluoroethyl]hydroxylamine
SMILESCOc1cc2cc(C(F)(F)CNO)sc2cc1OC
InChIInChI=1S/C12H13F2NO3S/c1-17-8-3-7-4-11(12(13,14)6-15-16)19-10(7)5-9(8)18-2/h3-5,15-16H,6H2,1-2H3
InChIKeyRKSFJMYHAGDVEB-UHFFFAOYSA-N
XLogP2.99
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2,2-difluoroethyl]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2,2-difluoroethyl]hydroxylamine?
The IUPAC name of N-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2,2-difluoroethyl]hydroxylamine (CID 164708081) is N-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2,2-difluoroethyl]hydroxylamine.
What is the SMILES notation for N-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2,2-difluoroethyl]hydroxylamine?
The canonical SMILES for N-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2,2-difluoroethyl]hydroxylamine is COc1cc2cc(C(F)(F)CNO)sc2cc1OC.
What is the InChIKey of N-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2,2-difluoroethyl]hydroxylamine?
The InChIKey is RKSFJMYHAGDVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3S/c1-17-8-3-7-4-11(12(13,14)6-15-16)19-10(7)5-9(8)18-2/h3-5,15-16H,6H2,1-2H3.
What are the key properties of N-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2,2-difluoroethyl]hydroxylamine?
N-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2,2-difluoroethyl]hydroxylamine has a molecular weight of 289.30 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2,2-difluoroethyl]hydroxylamine is sourced from PubChem (CID 164708081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).