3-fluoro-5-nitro-N-(2-thiophen-2-ylethyl)aniline

C12H11FN2O2S — CID 60877639

IUPAC3-fluoro-5-nitro-N-(2-thiophen-2-ylethyl)aniline
SMILESO=[N+]([O-])c1cc(F)cc(NCCc2cccs2)c1
InChIInChI=1S/C12H11FN2O2S/c13-9-6-10(8-11(7-9)15(16)17)14-4-3-12-2-1-5-18-12/h1-2,5-8,14H,3-4H2
InChIKeyGYIBQTUCJCIMNY-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.45
Rot. Bonds5

About 3-fluoro-5-nitro-N-(2-thiophen-2-ylethyl)aniline

3-fluoro-5-nitro-N-(2-thiophen-2-ylethyl)aniline (PubChem CID 60877639) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-fluoro-5-nitro-N-(2-thiophen-2-ylethyl)aniline.

Molecular Properties

Compound Name3-fluoro-5-nitro-N-(2-thiophen-2-ylethyl)aniline
PubChem CID60877639
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name3-fluoro-5-nitro-N-(2-thiophen-2-ylethyl)aniline
SMILESO=[N+]([O-])c1cc(F)cc(NCCc2cccs2)c1
InChIInChI=1S/C12H11FN2O2S/c13-9-6-10(8-11(7-9)15(16)17)14-4-3-12-2-1-5-18-12/h1-2,5-8,14H,3-4H2
InChIKeyGYIBQTUCJCIMNY-UHFFFAOYSA-N
XLogP3.45
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-nitro-N-(2-thiophen-2-ylethyl)aniline?
The IUPAC name of 3-fluoro-5-nitro-N-(2-thiophen-2-ylethyl)aniline (CID 60877639) is 3-fluoro-5-nitro-N-(2-thiophen-2-ylethyl)aniline.
What is the SMILES notation for 3-fluoro-5-nitro-N-(2-thiophen-2-ylethyl)aniline?
The canonical SMILES for 3-fluoro-5-nitro-N-(2-thiophen-2-ylethyl)aniline is O=[N+]([O-])c1cc(F)cc(NCCc2cccs2)c1.
What is the InChIKey of 3-fluoro-5-nitro-N-(2-thiophen-2-ylethyl)aniline?
The InChIKey is GYIBQTUCJCIMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c13-9-6-10(8-11(7-9)15(16)17)14-4-3-12-2-1-5-18-12/h1-2,5-8,14H,3-4H2.
What are the key properties of 3-fluoro-5-nitro-N-(2-thiophen-2-ylethyl)aniline?
3-fluoro-5-nitro-N-(2-thiophen-2-ylethyl)aniline has a molecular weight of 266.30 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-nitro-N-(2-thiophen-2-ylethyl)aniline is sourced from PubChem (CID 60877639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).