2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline

C12H9F3N2O2S — CID 43805017

IUPAC2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1ccsc1
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)9-1-2-10(11(5-9)17(18)19)16-6-8-3-4-20-7-8/h1-5,7,16H,6H2
InChIKeyNGKHDSWSPXFWOE-UHFFFAOYSA-N
MW302.28 g/mol
LogP4.29
Rot. Bonds4

About 2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline

2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline (PubChem CID 43805017) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline
PubChem CID43805017
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Name2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1ccsc1
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)9-1-2-10(11(5-9)17(18)19)16-6-8-3-4-20-7-8/h1-5,7,16H,6H2
InChIKeyNGKHDSWSPXFWOE-UHFFFAOYSA-N
XLogP4.29
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 54.29
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 2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline (CID 43805017) is 2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1ccsc1.
What is the InChIKey of 2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline?
The InChIKey is NGKHDSWSPXFWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c13-12(14,15)9-1-2-10(11(5-9)17(18)19)16-6-8-3-4-20-7-8/h1-5,7,16H,6H2.
What are the key properties of 2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline?
2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline has a molecular weight of 302.28 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 43805017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).