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

C13H14Cl2FN — CID 56952280

IUPAC(3aR,5S,6aS)-3a-(3,4-dichlorophenyl)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESF[C@H]1C[C@@H]2CNC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C13H14Cl2FN/c14-11-2-1-8(4-12(11)15)13-5-10(16)3-9(13)6-17-7-13/h1-2,4,9-10,17H,3,5-7H2/t9-,10+,13+/m1/s1
InChIKeyFTHQXOJZZHGFKY-NRUUGDAUSA-N
MW274.17 g/mol
LogP3.58
Rot. Bonds1

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

(3aR,5S,6aS)-3a-(3,4-dichlorophenyl)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 56952280) has the molecular formula C13H14Cl2FN and a molecular weight of 274.17 g/mol. Its IUPAC name is (3aR,5S,6aS)-3a-(3,4-dichlorophenyl)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,5S,6aS)-3a-(3,4-dichlorophenyl)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID56952280
Molecular FormulaC13H14Cl2FN
Molecular Weight274.17 g/mol
Exact Mass273.05
IUPAC Name(3aR,5S,6aS)-3a-(3,4-dichlorophenyl)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESF[C@H]1C[C@@H]2CNC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C13H14Cl2FN/c14-11-2-1-8(4-12(11)15)13-5-10(16)3-9(13)6-17-7-13/h1-2,4,9-10,17H,3,5-7H2/t9-,10+,13+/m1/s1
InChIKeyFTHQXOJZZHGFKY-NRUUGDAUSA-N
XLogP3.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6aS)-3a-(3,4-dichlorophenyl)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aR,5S,6aS)-3a-(3,4-dichlorophenyl)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 56952280) is (3aR,5S,6aS)-3a-(3,4-dichlorophenyl)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,5S,6aS)-3a-(3,4-dichlorophenyl)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aR,5S,6aS)-3a-(3,4-dichlorophenyl)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is F[C@H]1C[C@@H]2CNC[C@]2(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (3aR,5S,6aS)-3a-(3,4-dichlorophenyl)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is FTHQXOJZZHGFKY-NRUUGDAUSA-N. The full InChI is InChI=1S/C13H14Cl2FN/c14-11-2-1-8(4-12(11)15)13-5-10(16)3-9(13)6-17-7-13/h1-2,4,9-10,17H,3,5-7H2/t9-,10+,13+/m1/s1.
What are the key properties of (3aR,5S,6aS)-3a-(3,4-dichlorophenyl)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aR,5S,6aS)-3a-(3,4-dichlorophenyl)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 274.17 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6aS)-3a-(3,4-dichlorophenyl)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 56952280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).