2-(2,2-difluoroethoxy)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine

C9H12F2N2O3S — CID 103080939

IUPAC2-(2,2-difluoroethoxy)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine
SMILESO=[N+]([O-])c1ccc(CNCCOCC(F)F)s1
InChIInChI=1S/C9H12F2N2O3S/c10-8(11)6-16-4-3-12-5-7-1-2-9(17-7)13(14)15/h1-2,8,12H,3-6H2
InChIKeyOBEWCVHAIPMWRA-UHFFFAOYSA-N
MW266.27 g/mol
LogP2.03
Rot. Bonds8

About 2-(2,2-difluoroethoxy)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine

2-(2,2-difluoroethoxy)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine (PubChem CID 103080939) has the molecular formula C9H12F2N2O3S and a molecular weight of 266.27 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine
PubChem CID103080939
Molecular FormulaC9H12F2N2O3S
Molecular Weight266.27 g/mol
Exact Mass266.05
IUPAC Name2-(2,2-difluoroethoxy)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine
SMILESO=[N+]([O-])c1ccc(CNCCOCC(F)F)s1
InChIInChI=1S/C9H12F2N2O3S/c10-8(11)6-16-4-3-12-5-7-1-2-9(17-7)13(14)15/h1-2,8,12H,3-6H2
InChIKeyOBEWCVHAIPMWRA-UHFFFAOYSA-N
XLogP2.03
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2,2-difluoroethoxy)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine 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 2-(2,2-difluoroethoxy)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2-(2,2-difluoroethoxy)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine (CID 103080939) is 2-(2,2-difluoroethoxy)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2-(2,2-difluoroethoxy)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine is O=[N+]([O-])c1ccc(CNCCOCC(F)F)s1.
What is the InChIKey of 2-(2,2-difluoroethoxy)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine?
The InChIKey is OBEWCVHAIPMWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O3S/c10-8(11)6-16-4-3-12-5-7-1-2-9(17-7)13(14)15/h1-2,8,12H,3-6H2.
What are the key properties of 2-(2,2-difluoroethoxy)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine?
2-(2,2-difluoroethoxy)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine has a molecular weight of 266.27 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 103080939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).