4-(4-chloro-3-fluoro-2-methylcyclohepta-2,4,6-trien-1-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile

C18H24ClFN2 — CID 143958668

IUPAC4-(4-chloro-3-fluoro-2-methylcyclohepta-2,4,6-trien-1-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
SMILESCC1=C(F)C(Cl)=CC=CC1C1CNC(CC(C)(C)C)C1C#N
InChIInChI=1S/C18H24ClFN2/c1-11-12(6-5-7-15(19)17(11)20)14-10-22-16(13(14)9-21)8-18(2,3)4/h5-7,12-14,16,22H,8,10H2,1-4H3
InChIKeyZLAFZHCGEONOIB-UHFFFAOYSA-N
MW322.86 g/mol
LogP4.70
Rot. Bonds2

About 4-(4-chloro-3-fluoro-2-methylcyclohepta-2,4,6-trien-1-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile

4-(4-chloro-3-fluoro-2-methylcyclohepta-2,4,6-trien-1-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile (PubChem CID 143958668) has the molecular formula C18H24ClFN2 and a molecular weight of 322.86 g/mol. Its IUPAC name is 4-(4-chloro-3-fluoro-2-methylcyclohepta-2,4,6-trien-1-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-chloro-3-fluoro-2-methylcyclohepta-2,4,6-trien-1-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
PubChem CID143958668
Molecular FormulaC18H24ClFN2
Molecular Weight322.86 g/mol
Exact Mass322.16
IUPAC Name4-(4-chloro-3-fluoro-2-methylcyclohepta-2,4,6-trien-1-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
SMILESCC1=C(F)C(Cl)=CC=CC1C1CNC(CC(C)(C)C)C1C#N
InChIInChI=1S/C18H24ClFN2/c1-11-12(6-5-7-15(19)17(11)20)14-10-22-16(13(14)9-21)8-18(2,3)4/h5-7,12-14,16,22H,8,10H2,1-4H3
InChIKeyZLAFZHCGEONOIB-UHFFFAOYSA-N
XLogP4.70
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(4-chloro-3-fluoro-2-methylcyclohepta-2,4,6-trien-1-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

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-[(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-(4-chloro-3-fluoro-2-methylcyclohepta-2,4,6-trien-1-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
The IUPAC name of 4-(4-chloro-3-fluoro-2-methylcyclohepta-2,4,6-trien-1-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile (CID 143958668) is 4-(4-chloro-3-fluoro-2-methylcyclohepta-2,4,6-trien-1-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 4-(4-chloro-3-fluoro-2-methylcyclohepta-2,4,6-trien-1-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for 4-(4-chloro-3-fluoro-2-methylcyclohepta-2,4,6-trien-1-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile is CC1=C(F)C(Cl)=CC=CC1C1CNC(CC(C)(C)C)C1C#N.
What is the InChIKey of 4-(4-chloro-3-fluoro-2-methylcyclohepta-2,4,6-trien-1-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
The InChIKey is ZLAFZHCGEONOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN2/c1-11-12(6-5-7-15(19)17(11)20)14-10-22-16(13(14)9-21)8-18(2,3)4/h5-7,12-14,16,22H,8,10H2,1-4H3.
What are the key properties of 4-(4-chloro-3-fluoro-2-methylcyclohepta-2,4,6-trien-1-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
4-(4-chloro-3-fluoro-2-methylcyclohepta-2,4,6-trien-1-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile has a molecular weight of 322.86 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-fluoro-2-methylcyclohepta-2,4,6-trien-1-yl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 143958668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).