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

C7H7F3N2O2S — CID 103275766

IUPAC2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]ethanamine
SMILESO=[N+]([O-])c1ccc(CNCC(F)(F)F)s1
InChIInChI=1S/C7H7F3N2O2S/c8-7(9,10)4-11-3-5-1-2-6(15-5)12(13)14/h1-2,11H,3-4H2
InChIKeyIITZUARKWPCMDH-UHFFFAOYSA-N
MW240.21 g/mol
LogP2.31
Rot. Bonds4

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

2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]ethanamine (PubChem CID 103275766) has the molecular formula C7H7F3N2O2S and a molecular weight of 240.21 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]ethanamine
PubChem CID103275766
Molecular FormulaC7H7F3N2O2S
Molecular Weight240.21 g/mol
Exact Mass240.02
IUPAC Name2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]ethanamine
SMILESO=[N+]([O-])c1ccc(CNCC(F)(F)F)s1
InChIInChI=1S/C7H7F3N2O2S/c8-7(9,10)4-11-3-5-1-2-6(15-5)12(13)14/h1-2,11H,3-4H2
InChIKeyIITZUARKWPCMDH-UHFFFAOYSA-N
XLogP2.31
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-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-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]ethanamine (CID 103275766) is 2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]ethanamine is O=[N+]([O-])c1ccc(CNCC(F)(F)F)s1.
What is the InChIKey of 2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]ethanamine?
The InChIKey is IITZUARKWPCMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2S/c8-7(9,10)4-11-3-5-1-2-6(15-5)12(13)14/h1-2,11H,3-4H2.
What are the key properties of 2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]ethanamine?
2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]ethanamine has a molecular weight of 240.21 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(5-nitrothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 103275766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).