2-(2-cyclopentyloxy-6-fluoroanilino)ethene-1,1,2-tricarbonitrile

C16H13FN4O — CID 168609548

IUPAC2-(2-cyclopentyloxy-6-fluoroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1c(F)cccc1OC1CCCC1
InChIInChI=1S/C16H13FN4O/c17-13-6-3-7-15(22-12-4-1-2-5-12)16(13)21-14(10-20)11(8-18)9-19/h3,6-7,12,21H,1-2,4-5H2
InChIKeySGCDWHFISBEQHA-UHFFFAOYSA-N
MW296.31 g/mol
LogP3.38
Rot. Bonds4

About 2-(2-cyclopentyloxy-6-fluoroanilino)ethene-1,1,2-tricarbonitrile

2-(2-cyclopentyloxy-6-fluoroanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168609548) has the molecular formula C16H13FN4O and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-(2-cyclopentyloxy-6-fluoroanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(2-cyclopentyloxy-6-fluoroanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168609548
Molecular FormulaC16H13FN4O
Molecular Weight296.31 g/mol
Exact Mass296.11
IUPAC Name2-(2-cyclopentyloxy-6-fluoroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1c(F)cccc1OC1CCCC1
InChIInChI=1S/C16H13FN4O/c17-13-6-3-7-15(22-12-4-1-2-5-12)16(13)21-14(10-20)11(8-18)9-19/h3,6-7,12,21H,1-2,4-5H2
InChIKeySGCDWHFISBEQHA-UHFFFAOYSA-N
XLogP3.38
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 53.38
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-cyclopentyloxy-6-fluoroanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(2-cyclopentyloxy-6-fluoroanilino)ethene-1,1,2-tricarbonitrile (CID 168609548) is 2-(2-cyclopentyloxy-6-fluoroanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(2-cyclopentyloxy-6-fluoroanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(2-cyclopentyloxy-6-fluoroanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1c(F)cccc1OC1CCCC1.
What is the InChIKey of 2-(2-cyclopentyloxy-6-fluoroanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is SGCDWHFISBEQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O/c17-13-6-3-7-15(22-12-4-1-2-5-12)16(13)21-14(10-20)11(8-18)9-19/h3,6-7,12,21H,1-2,4-5H2.
What are the key properties of 2-(2-cyclopentyloxy-6-fluoroanilino)ethene-1,1,2-tricarbonitrile?
2-(2-cyclopentyloxy-6-fluoroanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 296.31 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopentyloxy-6-fluoroanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).