4-[(2Z,4Z)-1-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile

C17H24ClFN2 — CID 129059617

IUPAC4-[(2Z,4Z)-1-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
SMILESC=C/C=C\C(=C(\F)CCl)C1CNC(CC(C)(C)C)C1C#N
InChIInChI=1S/C17H24ClFN2/c1-5-6-7-12(15(19)9-18)14-11-21-16(13(14)10-20)8-17(2,3)4/h5-7,13-14,16,21H,1,8-9,11H2,2-4H3/b7-6-,15-12-
InChIKeyOPOOFMJXCOGDJI-OKYPJBATSA-N
MW310.84 g/mol
LogP4.35
Rot. Bonds5

About 4-[(2Z,4Z)-1-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile

4-[(2Z,4Z)-1-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile (PubChem CID 129059617) has the molecular formula C17H24ClFN2 and a molecular weight of 310.84 g/mol. Its IUPAC name is 4-[(2Z,4Z)-1-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name4-[(2Z,4Z)-1-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
PubChem CID129059617
Molecular FormulaC17H24ClFN2
Molecular Weight310.84 g/mol
Exact Mass310.16
IUPAC Name4-[(2Z,4Z)-1-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
SMILESC=C/C=C\C(=C(\F)CCl)C1CNC(CC(C)(C)C)C1C#N
InChIInChI=1S/C17H24ClFN2/c1-5-6-7-12(15(19)9-18)14-11-21-16(13(14)10-20)8-17(2,3)4/h5-7,13-14,16,21H,1,8-9,11H2,2-4H3/b7-6-,15-12-
InChIKeyOPOOFMJXCOGDJI-OKYPJBATSA-N
XLogP4.35
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.84
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2Z,4Z)-1-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
The IUPAC name of 4-[(2Z,4Z)-1-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile (CID 129059617) is 4-[(2Z,4Z)-1-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 4-[(2Z,4Z)-1-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for 4-[(2Z,4Z)-1-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile is C=C/C=C\C(=C(\F)CCl)C1CNC(CC(C)(C)C)C1C#N.
What is the InChIKey of 4-[(2Z,4Z)-1-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
The InChIKey is OPOOFMJXCOGDJI-OKYPJBATSA-N. The full InChI is InChI=1S/C17H24ClFN2/c1-5-6-7-12(15(19)9-18)14-11-21-16(13(14)10-20)8-17(2,3)4/h5-7,13-14,16,21H,1,8-9,11H2,2-4H3/b7-6-,15-12-.
What are the key properties of 4-[(2Z,4Z)-1-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
4-[(2Z,4Z)-1-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile has a molecular weight of 310.84 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z,4Z)-1-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 129059617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).