3a-(3,4-dichlorophenyl)-5-(3-fluoroprop-1-enyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C16H18Cl2FN — CID 123246332

IUPAC3a-(3,4-dichlorophenyl)-5-(3-fluoroprop-1-enyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESFCC=CC1CC2CNCC2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H18Cl2FN/c17-14-4-3-12(7-15(14)18)16-8-11(2-1-5-19)6-13(16)9-20-10-16/h1-4,7,11,13,20H,5-6,8-10H2
InChIKeyMWILCUOCOISHFL-UHFFFAOYSA-N
MW314.23 g/mol
LogP4.39
Rot. Bonds3

About 3a-(3,4-dichlorophenyl)-5-(3-fluoroprop-1-enyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

3a-(3,4-dichlorophenyl)-5-(3-fluoroprop-1-enyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 123246332) has the molecular formula C16H18Cl2FN and a molecular weight of 314.23 g/mol. Its IUPAC name is 3a-(3,4-dichlorophenyl)-5-(3-fluoroprop-1-enyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name3a-(3,4-dichlorophenyl)-5-(3-fluoroprop-1-enyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID123246332
Molecular FormulaC16H18Cl2FN
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name3a-(3,4-dichlorophenyl)-5-(3-fluoroprop-1-enyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESFCC=CC1CC2CNCC2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H18Cl2FN/c17-14-4-3-12(7-15(14)18)16-8-11(2-1-5-19)6-13(16)9-20-10-16/h1-4,7,11,13,20H,5-6,8-10H2
InChIKeyMWILCUOCOISHFL-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Amitifadine
CID 11658655
3-Azabicyclo(3.1.0)hexane, 1-(3,4-dichlorophenyl)-, hydrochloride
CID 11680542
1-(3,4-Dichlorophenyl)-3-azabicyclo[3.1.0]hexane
CID 9795276
(1R,5S,6S)-1-(3,4-dichlorophenyl)-6-propyl-3-azabicyclo[3.1.0]hexane
CID 45380183
(1S,5R)-1-(3,4-Dichlorophenyl)-3-azabicyclo(3.1.0)hexane
CID 11637190
(1S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
CID 16113210
Dov-21947;EB-1010
CID 24867041
(3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 46235733
(3aR,6aS)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 46701015
(3aS,6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 46701016
(3aR,6aS)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 46701017
(3aR,7aS)-7a-(3,4-dichlorophenyl)-1,2,3,3a,4,5,6,7-octahydroisoindole
CID 46701086

Frequently Asked Questions

What is the IUPAC name of 3a-(3,4-dichlorophenyl)-5-(3-fluoroprop-1-enyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 3a-(3,4-dichlorophenyl)-5-(3-fluoroprop-1-enyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 123246332) is 3a-(3,4-dichlorophenyl)-5-(3-fluoroprop-1-enyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 3a-(3,4-dichlorophenyl)-5-(3-fluoroprop-1-enyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 3a-(3,4-dichlorophenyl)-5-(3-fluoroprop-1-enyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is FCC=CC1CC2CNCC2(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 3a-(3,4-dichlorophenyl)-5-(3-fluoroprop-1-enyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is MWILCUOCOISHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2FN/c17-14-4-3-12(7-15(14)18)16-8-11(2-1-5-19)6-13(16)9-20-10-16/h1-4,7,11,13,20H,5-6,8-10H2.
What are the key properties of 3a-(3,4-dichlorophenyl)-5-(3-fluoroprop-1-enyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
3a-(3,4-dichlorophenyl)-5-(3-fluoroprop-1-enyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 314.23 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-(3,4-dichlorophenyl)-5-(3-fluoroprop-1-enyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 123246332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).