(3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C15H18Cl2FN — CID 56952286

IUPAC(3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESFCCC1C[C@@H]2CNC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H18Cl2FN/c16-13-2-1-11(6-14(13)17)15-7-10(3-4-18)5-12(15)8-19-9-15/h1-2,6,10,12,19H,3-5,7-9H2/t10?,12-,15+/m1/s1
InChIKeyQDWWOZOLOCUAKK-KAPROSIYSA-N
MW302.22 g/mol
LogP4.22
Rot. Bonds3

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

(3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 56952286) has the molecular formula C15H18Cl2FN and a molecular weight of 302.22 g/mol. Its IUPAC name is (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID56952286
Molecular FormulaC15H18Cl2FN
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name(3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESFCCC1C[C@@H]2CNC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H18Cl2FN/c16-13-2-1-11(6-14(13)17)15-7-10(3-4-18)5-12(15)8-19-9-15/h1-2,6,10,12,19H,3-5,7-9H2/t10?,12-,15+/m1/s1
InChIKeyQDWWOZOLOCUAKK-KAPROSIYSA-N
XLogP4.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 56952286) is (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is FCCC1C[C@@H]2CNC[C@]2(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is QDWWOZOLOCUAKK-KAPROSIYSA-N. The full InChI is InChI=1S/C15H18Cl2FN/c16-13-2-1-11(6-14(13)17)15-7-10(3-4-18)5-12(15)8-19-9-15/h1-2,6,10,12,19H,3-5,7-9H2/t10?,12-,15+/m1/s1.
What are the key properties of (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 302.22 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-(2-fluoroethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 56952286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).