(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde;hydrochloride

C15H17ClF3NO — CID 118674746

IUPAC(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde;hydrochloride
SMILESCl.O=CN1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C15H16F3NO.ClH/c16-15(17,18)14-4-2-1-3-13(14)10-5-11-7-19(9-20)8-12(11)6-10;/h1-4,9-12H,5-8H2;1H/t10?,11-,12+;
InChIKeyPHZCXFPPZWPCHV-YSEZWWCESA-N
MW319.75 g/mol
LogP3.71
Rot. Bonds2

About (3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde;hydrochloride

(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde;hydrochloride (PubChem CID 118674746) has the molecular formula C15H17ClF3NO and a molecular weight of 319.75 g/mol. Its IUPAC name is (3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde;hydrochloride.

Molecular Properties

Compound Name(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde;hydrochloride
PubChem CID118674746
Molecular FormulaC15H17ClF3NO
Molecular Weight319.75 g/mol
Exact Mass319.10
IUPAC Name(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde;hydrochloride
SMILESCl.O=CN1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C15H16F3NO.ClH/c16-15(17,18)14-4-2-1-3-13(14)10-5-11-7-19(9-20)8-12(11)6-10;/h1-4,9-12H,5-8H2;1H/t10?,11-,12+;
InChIKeyPHZCXFPPZWPCHV-YSEZWWCESA-N
XLogP3.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde;hydrochloride?
The IUPAC name of (3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde;hydrochloride (CID 118674746) is (3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde;hydrochloride.
What is the SMILES notation for (3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde;hydrochloride?
The canonical SMILES for (3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde;hydrochloride is Cl.O=CN1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde;hydrochloride?
The InChIKey is PHZCXFPPZWPCHV-YSEZWWCESA-N. The full InChI is InChI=1S/C15H16F3NO.ClH/c16-15(17,18)14-4-2-1-3-13(14)10-5-11-7-19(9-20)8-12(11)6-10;/h1-4,9-12H,5-8H2;1H/t10?,11-,12+;.
What are the key properties of (3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde;hydrochloride?
(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde;hydrochloride has a molecular weight of 319.75 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde;hydrochloride is sourced from PubChem (CID 118674746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).