[(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4,5-dichloro-1H-pyrrol-2-yl)methanone

C13H13Cl2F3N2O — CID 167799891

IUPAC[(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4,5-dichloro-1H-pyrrol-2-yl)methanone
SMILESO=C(c1cc(Cl)c(Cl)[nH]1)N1C[C@@H]2CCC[C@]2(C(F)(F)F)C1
InChIInChI=1S/C13H13Cl2F3N2O/c14-8-4-9(19-10(8)15)11(21)20-5-7-2-1-3-12(7,6-20)13(16,17)18/h4,7,19H,1-3,5-6H2/t7-,12-/m0/s1
InChIKeyZHHOHHNJICBLDR-MADCSZMMSA-N
MW341.16 g/mol
LogP4.13
Rot. Bonds1

About [(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4,5-dichloro-1H-pyrrol-2-yl)methanone

[(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4,5-dichloro-1H-pyrrol-2-yl)methanone (PubChem CID 167799891) has the molecular formula C13H13Cl2F3N2O and a molecular weight of 341.16 g/mol. Its IUPAC name is [(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4,5-dichloro-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4,5-dichloro-1H-pyrrol-2-yl)methanone
PubChem CID167799891
Molecular FormulaC13H13Cl2F3N2O
Molecular Weight341.16 g/mol
Exact Mass340.04
IUPAC Name[(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4,5-dichloro-1H-pyrrol-2-yl)methanone
SMILESO=C(c1cc(Cl)c(Cl)[nH]1)N1C[C@@H]2CCC[C@]2(C(F)(F)F)C1
InChIInChI=1S/C13H13Cl2F3N2O/c14-8-4-9(19-10(8)15)11(21)20-5-7-2-1-3-12(7,6-20)13(16,17)18/h4,7,19H,1-3,5-6H2/t7-,12-/m0/s1
InChIKeyZHHOHHNJICBLDR-MADCSZMMSA-N
XLogP4.13
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze [(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4,5-dichloro-1H-pyrrol-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4,5-dichloro-1H-pyrrol-2-yl)methanone?
The IUPAC name of [(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4,5-dichloro-1H-pyrrol-2-yl)methanone (CID 167799891) is [(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4,5-dichloro-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4,5-dichloro-1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4,5-dichloro-1H-pyrrol-2-yl)methanone is O=C(c1cc(Cl)c(Cl)[nH]1)N1C[C@@H]2CCC[C@]2(C(F)(F)F)C1.
What is the InChIKey of [(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4,5-dichloro-1H-pyrrol-2-yl)methanone?
The InChIKey is ZHHOHHNJICBLDR-MADCSZMMSA-N. The full InChI is InChI=1S/C13H13Cl2F3N2O/c14-8-4-9(19-10(8)15)11(21)20-5-7-2-1-3-12(7,6-20)13(16,17)18/h4,7,19H,1-3,5-6H2/t7-,12-/m0/s1.
What are the key properties of [(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4,5-dichloro-1H-pyrrol-2-yl)methanone?
[(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4,5-dichloro-1H-pyrrol-2-yl)methanone has a molecular weight of 341.16 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4,5-dichloro-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 167799891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).