3,3,3-trifluoro-2-(4-methoxyanilino)-2-thiophen-2-ylpropanenitrile

C14H11F3N2OS — CID 139257679

IUPAC3,3,3-trifluoro-2-(4-methoxyanilino)-2-thiophen-2-ylpropanenitrile
SMILESCOc1ccc(NC(C#N)(c2cccs2)C(F)(F)F)cc1
InChIInChI=1S/C14H11F3N2OS/c1-20-11-6-4-10(5-7-11)19-13(9-18,14(15,16)17)12-3-2-8-21-12/h2-8,19H,1H3
InChIKeyJZWGQBAKKRLTHN-UHFFFAOYSA-N
MW312.32 g/mol
LogP4.15
Rot. Bonds4

About 3,3,3-trifluoro-2-(4-methoxyanilino)-2-thiophen-2-ylpropanenitrile

3,3,3-trifluoro-2-(4-methoxyanilino)-2-thiophen-2-ylpropanenitrile (PubChem CID 139257679) has the molecular formula C14H11F3N2OS and a molecular weight of 312.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(4-methoxyanilino)-2-thiophen-2-ylpropanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(4-methoxyanilino)-2-thiophen-2-ylpropanenitrile
PubChem CID139257679
Molecular FormulaC14H11F3N2OS
Molecular Weight312.32 g/mol
Exact Mass312.05
IUPAC Name3,3,3-trifluoro-2-(4-methoxyanilino)-2-thiophen-2-ylpropanenitrile
SMILESCOc1ccc(NC(C#N)(c2cccs2)C(F)(F)F)cc1
InChIInChI=1S/C14H11F3N2OS/c1-20-11-6-4-10(5-7-11)19-13(9-18,14(15,16)17)12-3-2-8-21-12/h2-8,19H,1H3
InChIKeyJZWGQBAKKRLTHN-UHFFFAOYSA-N
XLogP4.15
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(4-methoxyanilino)-2-thiophen-2-ylpropanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-(4-methoxyanilino)-2-thiophen-2-ylpropanenitrile (CID 139257679) is 3,3,3-trifluoro-2-(4-methoxyanilino)-2-thiophen-2-ylpropanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-(4-methoxyanilino)-2-thiophen-2-ylpropanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-(4-methoxyanilino)-2-thiophen-2-ylpropanenitrile is COc1ccc(NC(C#N)(c2cccs2)C(F)(F)F)cc1.
What is the InChIKey of 3,3,3-trifluoro-2-(4-methoxyanilino)-2-thiophen-2-ylpropanenitrile?
The InChIKey is JZWGQBAKKRLTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2OS/c1-20-11-6-4-10(5-7-11)19-13(9-18,14(15,16)17)12-3-2-8-21-12/h2-8,19H,1H3.
What are the key properties of 3,3,3-trifluoro-2-(4-methoxyanilino)-2-thiophen-2-ylpropanenitrile?
3,3,3-trifluoro-2-(4-methoxyanilino)-2-thiophen-2-ylpropanenitrile has a molecular weight of 312.32 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(4-methoxyanilino)-2-thiophen-2-ylpropanenitrile is sourced from PubChem (CID 139257679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).