4-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile

C17H24ClFN2 — CID 176932765

IUPAC4-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
SMILESC=C/C=C(C(\F)=C(/C)Cl)/C1CNC(CC(C)(C)C)C1C#N
InChIInChI=1S/C17H24ClFN2/c1-6-7-12(16(19)11(2)18)14-10-21-15(13(14)9-20)8-17(3,4)5/h6-7,13-15,21H,1,8,10H2,2-5H3/b12-7-,16-11-
InChIKeyMWHQQIPUPIMGSK-DWJMGPHSSA-N
MW310.84 g/mol
LogP4.70
Rot. Bonds4

About 4-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile

4-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile (PubChem CID 176932765) has the molecular formula C17H24ClFN2 and a molecular weight of 310.84 g/mol. Its IUPAC name is 4-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name4-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
PubChem CID176932765
Molecular FormulaC17H24ClFN2
Molecular Weight310.84 g/mol
Exact Mass310.16
IUPAC Name4-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
SMILESC=C/C=C(C(\F)=C(/C)Cl)/C1CNC(CC(C)(C)C)C1C#N
InChIInChI=1S/C17H24ClFN2/c1-6-7-12(16(19)11(2)18)14-10-21-15(13(14)9-20)8-17(3,4)5/h6-7,13-15,21H,1,8,10H2,2-5H3/b12-7-,16-11-
InChIKeyMWHQQIPUPIMGSK-DWJMGPHSSA-N
XLogP4.70
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.84
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1-Chloro-2-fluorohexa-2,4-dien-3-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 123315115
2-Tert-butyl-4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)pyrrolidine-3-carbonitrile
CID 129059482
4-[(2Z,4Z)-1-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 129059617
2-[5-[(1E,3E,5E)-1-chloro-6-fluoroocta-1,3,5-trien-3-yl]pyrrolidin-2-yl]-2-methylpropanenitrile
CID 138494369
(2S,4S)-4-[(2Z,4Z,6E)-7-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 146510619
4-[(3Z)-5-chloro-4-fluorohexa-1,3,5-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 155188691
(5S)-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-5-(2,3-dimethylbutyl)-2-ethenylpyrrolidine
CID 156157216
4-(3-Chloro-2-fluorocyclohexa-1,5-dien-1-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 143958654
4-(4-Chloro-3-fluoro-2-methylcyclohepta-2,4,6-trien-1-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 143958668
4-[(3Z,5E)-6-chloro-7-fluorohepta-3,5-dien-2-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 143958743
4-(3-Chloro-2-fluorocyclohexa-1,5-dien-1-yl)-2-(2,2-dimethylbut-3-enyl)pyrrolidine-3-carbonitrile
CID 143958873
3-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1-azaspiro[4.5]decane
CID 167519727

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
The IUPAC name of 4-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile (CID 176932765) is 4-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 4-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for 4-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile is C=C/C=C(C(\F)=C(/C)Cl)/C1CNC(CC(C)(C)C)C1C#N.
What is the InChIKey of 4-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
The InChIKey is MWHQQIPUPIMGSK-DWJMGPHSSA-N. The full InChI is InChI=1S/C17H24ClFN2/c1-6-7-12(16(19)11(2)18)14-10-21-15(13(14)9-20)8-17(3,4)5/h6-7,13-15,21H,1,8,10H2,2-5H3/b12-7-,16-11-.
What are the key properties of 4-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
4-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile has a molecular weight of 310.84 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 176932765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).