2-(3-fluoropyrrolidin-1-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile

C18H19FN2 — CID 145223823

IUPAC2-(3-fluoropyrrolidin-1-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile
SMILESC=C/C=C(\C=C/C)c1ccc(N2CCC(F)C2)c(C#N)c1
InChIInChI=1S/C18H19FN2/c1-3-5-14(6-4-2)15-7-8-18(16(11-15)12-20)21-10-9-17(19)13-21/h3-8,11,17H,1,9-10,13H2,2H3/b6-4-,14-5+
InChIKeyCUQWMDPILSYWGA-XJXGAQLSSA-N
MW282.36 g/mol
LogP4.25
Rot. Bonds4

About 2-(3-fluoropyrrolidin-1-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile

2-(3-fluoropyrrolidin-1-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile (PubChem CID 145223823) has the molecular formula C18H19FN2 and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-(3-fluoropyrrolidin-1-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(3-fluoropyrrolidin-1-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile
PubChem CID145223823
Molecular FormulaC18H19FN2
Molecular Weight282.36 g/mol
Exact Mass282.15
IUPAC Name2-(3-fluoropyrrolidin-1-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile
SMILESC=C/C=C(\C=C/C)c1ccc(N2CCC(F)C2)c(C#N)c1
InChIInChI=1S/C18H19FN2/c1-3-5-14(6-4-2)15-7-8-18(16(11-15)12-20)21-10-9-17(19)13-21/h3-8,11,17H,1,9-10,13H2,2H3/b6-4-,14-5+
InChIKeyCUQWMDPILSYWGA-XJXGAQLSSA-N
XLogP4.25
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropyrrolidin-1-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile?
The IUPAC name of 2-(3-fluoropyrrolidin-1-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile (CID 145223823) is 2-(3-fluoropyrrolidin-1-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile.
What is the SMILES notation for 2-(3-fluoropyrrolidin-1-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile?
The canonical SMILES for 2-(3-fluoropyrrolidin-1-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile is C=C/C=C(\C=C/C)c1ccc(N2CCC(F)C2)c(C#N)c1.
What is the InChIKey of 2-(3-fluoropyrrolidin-1-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile?
The InChIKey is CUQWMDPILSYWGA-XJXGAQLSSA-N. The full InChI is InChI=1S/C18H19FN2/c1-3-5-14(6-4-2)15-7-8-18(16(11-15)12-20)21-10-9-17(19)13-21/h3-8,11,17H,1,9-10,13H2,2H3/b6-4-,14-5+.
What are the key properties of 2-(3-fluoropyrrolidin-1-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile?
2-(3-fluoropyrrolidin-1-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile has a molecular weight of 282.36 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropyrrolidin-1-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile is sourced from PubChem (CID 145223823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).