2,3,5,6-tetrafluoro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline

C12H5F7N2S — CID 2856530

IUPAC2,3,5,6-tetrafluoro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline
SMILESFc1c(F)c(C(F)(F)F)c(F)c(F)c1NN=Cc1cccs1
InChIInChI=1S/C12H5F7N2S/c13-7-6(12(17,18)19)8(14)10(16)11(9(7)15)21-20-4-5-2-1-3-22-5/h1-4,21H
InChIKeyPUWBYRYCTCLZNB-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.77
Rot. Bonds3

About 2,3,5,6-tetrafluoro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline

2,3,5,6-tetrafluoro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline (PubChem CID 2856530) has the molecular formula C12H5F7N2S and a molecular weight of 342.24 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline
PubChem CID2856530
Molecular FormulaC12H5F7N2S
Molecular Weight342.24 g/mol
Exact Mass342.01
IUPAC Name2,3,5,6-tetrafluoro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline
SMILESFc1c(F)c(C(F)(F)F)c(F)c(F)c1NN=Cc1cccs1
InChIInChI=1S/C12H5F7N2S/c13-7-6(12(17,18)19)8(14)10(16)11(9(7)15)21-20-4-5-2-1-3-22-5/h1-4,21H
InChIKeyPUWBYRYCTCLZNB-UHFFFAOYSA-N
XLogP4.77
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_B(4)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 2,3,5,6-tetrafluoro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline?
The IUPAC name of 2,3,5,6-tetrafluoro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline (CID 2856530) is 2,3,5,6-tetrafluoro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2,3,5,6-tetrafluoro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2,3,5,6-tetrafluoro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline is Fc1c(F)c(C(F)(F)F)c(F)c(F)c1NN=Cc1cccs1.
What is the InChIKey of 2,3,5,6-tetrafluoro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline?
The InChIKey is PUWBYRYCTCLZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F7N2S/c13-7-6(12(17,18)19)8(14)10(16)11(9(7)15)21-20-4-5-2-1-3-22-5/h1-4,21H.
What are the key properties of 2,3,5,6-tetrafluoro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline?
2,3,5,6-tetrafluoro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline has a molecular weight of 342.24 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-N-(thiophen-2-ylmethylideneamino)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 2856530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).