4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-2-(2,2-dimethylbut-3-enyl)pyrrolidine-3-carbonitrile

C17H22ClFN2 — CID 143958873

IUPAC4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-2-(2,2-dimethylbut-3-enyl)pyrrolidine-3-carbonitrile
SMILESC=CC(C)(C)CC1NCC(C2=C(F)C(Cl)CC=C2)C1C#N
InChIInChI=1S/C17H22ClFN2/c1-4-17(2,3)8-15-12(9-20)13(10-21-15)11-6-5-7-14(18)16(11)19/h4-6,12-15,21H,1,7-8,10H2,2-3H3
InChIKeyGPWHSPNBSNCVCJ-UHFFFAOYSA-N
MW308.83 g/mol
LogP4.11
Rot. Bonds4

About 4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-2-(2,2-dimethylbut-3-enyl)pyrrolidine-3-carbonitrile

4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-2-(2,2-dimethylbut-3-enyl)pyrrolidine-3-carbonitrile (PubChem CID 143958873) has the molecular formula C17H22ClFN2 and a molecular weight of 308.83 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-2-(2,2-dimethylbut-3-enyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-2-(2,2-dimethylbut-3-enyl)pyrrolidine-3-carbonitrile
PubChem CID143958873
Molecular FormulaC17H22ClFN2
Molecular Weight308.83 g/mol
Exact Mass308.15
IUPAC Name4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-2-(2,2-dimethylbut-3-enyl)pyrrolidine-3-carbonitrile
SMILESC=CC(C)(C)CC1NCC(C2=C(F)C(Cl)CC=C2)C1C#N
InChIInChI=1S/C17H22ClFN2/c1-4-17(2,3)8-15-12(9-20)13(10-21-15)11-6-5-7-14(18)16(11)19/h4-6,12-15,21H,1,7-8,10H2,2-3H3
InChIKeyGPWHSPNBSNCVCJ-UHFFFAOYSA-N
XLogP4.11
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
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
(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
2-(2,2-Dimethylpropyl)-4-penta-2,4-dienylpyrrolidine-3-carbonitrile
CID 123959396

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-2-(2,2-dimethylbut-3-enyl)pyrrolidine-3-carbonitrile?
The IUPAC name of 4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-2-(2,2-dimethylbut-3-enyl)pyrrolidine-3-carbonitrile (CID 143958873) is 4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-2-(2,2-dimethylbut-3-enyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-2-(2,2-dimethylbut-3-enyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for 4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-2-(2,2-dimethylbut-3-enyl)pyrrolidine-3-carbonitrile is C=CC(C)(C)CC1NCC(C2=C(F)C(Cl)CC=C2)C1C#N.
What is the InChIKey of 4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-2-(2,2-dimethylbut-3-enyl)pyrrolidine-3-carbonitrile?
The InChIKey is GPWHSPNBSNCVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2/c1-4-17(2,3)8-15-12(9-20)13(10-21-15)11-6-5-7-14(18)16(11)19/h4-6,12-15,21H,1,7-8,10H2,2-3H3.
What are the key properties of 4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-2-(2,2-dimethylbut-3-enyl)pyrrolidine-3-carbonitrile?
4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-2-(2,2-dimethylbut-3-enyl)pyrrolidine-3-carbonitrile has a molecular weight of 308.83 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-2-(2,2-dimethylbut-3-enyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 143958873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).