2-[5-[(1E,3E,5E)-1-chloro-6-fluoroocta-1,3,5-trien-3-yl]pyrrolidin-2-yl]-2-methylpropanenitrile

C16H22ClFN2 — CID 138494369

IUPAC2-[5-[(1E,3E,5E)-1-chloro-6-fluoroocta-1,3,5-trien-3-yl]pyrrolidin-2-yl]-2-methylpropanenitrile
SMILESCC/C(F)=C\C=C(/C=C/Cl)C1CCC(C(C)(C)C#N)N1
InChIInChI=1S/C16H22ClFN2/c1-4-13(18)6-5-12(9-10-17)14-7-8-15(20-14)16(2,3)11-19/h5-6,9-10,14-15,20H,4,7-8H2,1-3H3/b10-9+,12-5+,13-6+
InChIKeySQWXYCHENXFKLR-QBCZLABZSA-N
MW296.82 g/mol
LogP4.60
Rot. Bonds5

About 2-[5-[(1E,3E,5E)-1-chloro-6-fluoroocta-1,3,5-trien-3-yl]pyrrolidin-2-yl]-2-methylpropanenitrile

2-[5-[(1E,3E,5E)-1-chloro-6-fluoroocta-1,3,5-trien-3-yl]pyrrolidin-2-yl]-2-methylpropanenitrile (PubChem CID 138494369) has the molecular formula C16H22ClFN2 and a molecular weight of 296.82 g/mol. Its IUPAC name is 2-[5-[(1E,3E,5E)-1-chloro-6-fluoroocta-1,3,5-trien-3-yl]pyrrolidin-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-[(1E,3E,5E)-1-chloro-6-fluoroocta-1,3,5-trien-3-yl]pyrrolidin-2-yl]-2-methylpropanenitrile
PubChem CID138494369
Molecular FormulaC16H22ClFN2
Molecular Weight296.82 g/mol
Exact Mass296.15
IUPAC Name2-[5-[(1E,3E,5E)-1-chloro-6-fluoroocta-1,3,5-trien-3-yl]pyrrolidin-2-yl]-2-methylpropanenitrile
SMILESCC/C(F)=C\C=C(/C=C/Cl)C1CCC(C(C)(C)C#N)N1
InChIInChI=1S/C16H22ClFN2/c1-4-13(18)6-5-12(9-10-17)14-7-8-15(20-14)16(2,3)11-19/h5-6,9-10,14-15,20H,4,7-8H2,1-3H3/b10-9+,12-5+,13-6+
InChIKeySQWXYCHENXFKLR-QBCZLABZSA-N
XLogP4.60
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1E,3E,5E)-1-chloro-6-fluoroocta-1,3,5-trien-3-yl]pyrrolidin-2-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-[(1E,3E,5E)-1-chloro-6-fluoroocta-1,3,5-trien-3-yl]pyrrolidin-2-yl]-2-methylpropanenitrile (CID 138494369) is 2-[5-[(1E,3E,5E)-1-chloro-6-fluoroocta-1,3,5-trien-3-yl]pyrrolidin-2-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-[(1E,3E,5E)-1-chloro-6-fluoroocta-1,3,5-trien-3-yl]pyrrolidin-2-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-[(1E,3E,5E)-1-chloro-6-fluoroocta-1,3,5-trien-3-yl]pyrrolidin-2-yl]-2-methylpropanenitrile is CC/C(F)=C\C=C(/C=C/Cl)C1CCC(C(C)(C)C#N)N1.
What is the InChIKey of 2-[5-[(1E,3E,5E)-1-chloro-6-fluoroocta-1,3,5-trien-3-yl]pyrrolidin-2-yl]-2-methylpropanenitrile?
The InChIKey is SQWXYCHENXFKLR-QBCZLABZSA-N. The full InChI is InChI=1S/C16H22ClFN2/c1-4-13(18)6-5-12(9-10-17)14-7-8-15(20-14)16(2,3)11-19/h5-6,9-10,14-15,20H,4,7-8H2,1-3H3/b10-9+,12-5+,13-6+.
What are the key properties of 2-[5-[(1E,3E,5E)-1-chloro-6-fluoroocta-1,3,5-trien-3-yl]pyrrolidin-2-yl]-2-methylpropanenitrile?
2-[5-[(1E,3E,5E)-1-chloro-6-fluoroocta-1,3,5-trien-3-yl]pyrrolidin-2-yl]-2-methylpropanenitrile has a molecular weight of 296.82 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1E,3E,5E)-1-chloro-6-fluoroocta-1,3,5-trien-3-yl]pyrrolidin-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 138494369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).