4-(1-chloro-2-fluorohexa-2,4-dien-3-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile

C16H24ClFN2 — CID 123315115

IUPAC4-(1-chloro-2-fluorohexa-2,4-dien-3-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
SMILESCC=CC(=C(F)CCl)C1CNC(CC(C)(C)C)C1C#N
InChIInChI=1S/C16H24ClFN2/c1-5-6-11(14(18)8-17)13-10-20-15(12(13)9-19)7-16(2,3)4/h5-6,12-13,15,20H,7-8,10H2,1-4H3
InChIKeyDRTZUQUVOZIESO-UHFFFAOYSA-N
MW298.83 g/mol
LogP4.19
Rot. Bonds4

About 4-(1-chloro-2-fluorohexa-2,4-dien-3-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile

4-(1-chloro-2-fluorohexa-2,4-dien-3-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile (PubChem CID 123315115) has the molecular formula C16H24ClFN2 and a molecular weight of 298.83 g/mol. Its IUPAC name is 4-(1-chloro-2-fluorohexa-2,4-dien-3-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name4-(1-chloro-2-fluorohexa-2,4-dien-3-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
PubChem CID123315115
Molecular FormulaC16H24ClFN2
Molecular Weight298.83 g/mol
Exact Mass298.16
IUPAC Name4-(1-chloro-2-fluorohexa-2,4-dien-3-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
SMILESCC=CC(=C(F)CCl)C1CNC(CC(C)(C)C)C1C#N
InChIInChI=1S/C16H24ClFN2/c1-5-6-11(14(18)8-17)13-10-20-15(12(13)9-19)7-16(2,3)4/h5-6,12-13,15,20H,7-8,10H2,1-4H3
InChIKeyDRTZUQUVOZIESO-UHFFFAOYSA-N
XLogP4.19
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.83
LogP ≤ 54.19
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'}

Analyze 4-(1-chloro-2-fluorohexa-2,4-dien-3-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(5S)-4-(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)-2-(2,2-dimethylpropyl)-5-methylpyrrolidine-3-carbonitrile
CID 170571653
4-[(3Z,5Z)-6-chloro-5-fluorohepta-1,3,5-trien-4-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 176932765

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-2-fluorohexa-2,4-dien-3-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
The IUPAC name of 4-(1-chloro-2-fluorohexa-2,4-dien-3-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile (CID 123315115) is 4-(1-chloro-2-fluorohexa-2,4-dien-3-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 4-(1-chloro-2-fluorohexa-2,4-dien-3-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for 4-(1-chloro-2-fluorohexa-2,4-dien-3-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile is CC=CC(=C(F)CCl)C1CNC(CC(C)(C)C)C1C#N.
What is the InChIKey of 4-(1-chloro-2-fluorohexa-2,4-dien-3-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
The InChIKey is DRTZUQUVOZIESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClFN2/c1-5-6-11(14(18)8-17)13-10-20-15(12(13)9-19)7-16(2,3)4/h5-6,12-13,15,20H,7-8,10H2,1-4H3.
What are the key properties of 4-(1-chloro-2-fluorohexa-2,4-dien-3-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
4-(1-chloro-2-fluorohexa-2,4-dien-3-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile has a molecular weight of 298.83 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-2-fluorohexa-2,4-dien-3-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 123315115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).