2-(2-cyclohexyloxy-5-fluoroanilino)ethene-1,1,2-tricarbonitrile

C17H15FN4O — CID 168608568

IUPAC2-(2-cyclohexyloxy-5-fluoroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(F)ccc1OC1CCCCC1
InChIInChI=1S/C17H15FN4O/c18-13-6-7-17(23-14-4-2-1-3-5-14)15(8-13)22-16(11-21)12(9-19)10-20/h6-8,14,22H,1-5H2
InChIKeyXEBXASFATHREAP-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.77
Rot. Bonds4

About 2-(2-cyclohexyloxy-5-fluoroanilino)ethene-1,1,2-tricarbonitrile

2-(2-cyclohexyloxy-5-fluoroanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168608568) has the molecular formula C17H15FN4O and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-(2-cyclohexyloxy-5-fluoroanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(2-cyclohexyloxy-5-fluoroanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168608568
Molecular FormulaC17H15FN4O
Molecular Weight310.33 g/mol
Exact Mass310.12
IUPAC Name2-(2-cyclohexyloxy-5-fluoroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(F)ccc1OC1CCCCC1
InChIInChI=1S/C17H15FN4O/c18-13-6-7-17(23-14-4-2-1-3-5-14)15(8-13)22-16(11-21)12(9-19)10-20/h6-8,14,22H,1-5H2
InChIKeyXEBXASFATHREAP-UHFFFAOYSA-N
XLogP3.77
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexyloxy-5-fluoroanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(2-cyclohexyloxy-5-fluoroanilino)ethene-1,1,2-tricarbonitrile (CID 168608568) is 2-(2-cyclohexyloxy-5-fluoroanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(2-cyclohexyloxy-5-fluoroanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(2-cyclohexyloxy-5-fluoroanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cc(F)ccc1OC1CCCCC1.
What is the InChIKey of 2-(2-cyclohexyloxy-5-fluoroanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is XEBXASFATHREAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O/c18-13-6-7-17(23-14-4-2-1-3-5-14)15(8-13)22-16(11-21)12(9-19)10-20/h6-8,14,22H,1-5H2.
What are the key properties of 2-(2-cyclohexyloxy-5-fluoroanilino)ethene-1,1,2-tricarbonitrile?
2-(2-cyclohexyloxy-5-fluoroanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 310.33 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexyloxy-5-fluoroanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).