2-[5-fluoro-2-(2-thiophen-2-ylethoxy)anilino]ethene-1,1,2-tricarbonitrile

C17H11FN4OS — CID 168609230

IUPAC2-[5-fluoro-2-(2-thiophen-2-ylethoxy)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(F)ccc1OCCc1cccs1
InChIInChI=1S/C17H11FN4OS/c18-13-3-4-17(23-6-5-14-2-1-7-24-14)15(8-13)22-16(11-21)12(9-19)10-20/h1-4,7-8,22H,5-6H2
InChIKeyQDASHWOSNGLKMO-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.75
Rot. Bonds6

About 2-[5-fluoro-2-(2-thiophen-2-ylethoxy)anilino]ethene-1,1,2-tricarbonitrile

2-[5-fluoro-2-(2-thiophen-2-ylethoxy)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168609230) has the molecular formula C17H11FN4OS and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-[5-fluoro-2-(2-thiophen-2-ylethoxy)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[5-fluoro-2-(2-thiophen-2-ylethoxy)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168609230
Molecular FormulaC17H11FN4OS
Molecular Weight338.37 g/mol
Exact Mass338.06
IUPAC Name2-[5-fluoro-2-(2-thiophen-2-ylethoxy)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(F)ccc1OCCc1cccs1
InChIInChI=1S/C17H11FN4OS/c18-13-3-4-17(23-6-5-14-2-1-7-24-14)15(8-13)22-16(11-21)12(9-19)10-20/h1-4,7-8,22H,5-6H2
InChIKeyQDASHWOSNGLKMO-UHFFFAOYSA-N
XLogP3.75
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-(2-thiophen-2-ylethoxy)benzonitrile
CID 55232319
methyl N-cyano-N'-[5-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]carbamimidothioate
CID 169363251
2-[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168609356
N-[[5-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107696673
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-(2-thiophen-2-ylethoxy)aniline
CID 168582103
(1R)-1-[5-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]ethanamine
CID 63370121
1-[4-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]ethanone
CID 63774355
1-[5-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]propan-2-amine
CID 107700843
2-(2-cyclohexyloxy-5-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168608568
2-[2-(2-fluorophenoxy)ethyl]thiophene
CID 64764713
3-methoxy-4-(2-thiophen-2-ylethoxy)benzonitrile
CID 55235730
N-[[3-fluoro-4-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine
CID 107686825

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(2-thiophen-2-ylethoxy)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[5-fluoro-2-(2-thiophen-2-ylethoxy)anilino]ethene-1,1,2-tricarbonitrile (CID 168609230) is 2-[5-fluoro-2-(2-thiophen-2-ylethoxy)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[5-fluoro-2-(2-thiophen-2-ylethoxy)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[5-fluoro-2-(2-thiophen-2-ylethoxy)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cc(F)ccc1OCCc1cccs1.
What is the InChIKey of 2-[5-fluoro-2-(2-thiophen-2-ylethoxy)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is QDASHWOSNGLKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4OS/c18-13-3-4-17(23-6-5-14-2-1-7-24-14)15(8-13)22-16(11-21)12(9-19)10-20/h1-4,7-8,22H,5-6H2.
What are the key properties of 2-[5-fluoro-2-(2-thiophen-2-ylethoxy)anilino]ethene-1,1,2-tricarbonitrile?
2-[5-fluoro-2-(2-thiophen-2-ylethoxy)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 338.37 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(2-thiophen-2-ylethoxy)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).