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

C15H15ClF3NO — CID 118674743

IUPAC(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl chloride
SMILESO=C(Cl)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C15H15ClF3NO/c16-14(21)20-7-10-5-9(6-11(10)8-20)12-3-1-2-4-13(12)15(17,18)19/h1-4,9-11H,5-8H2/t9?,10-,11+
InChIKeyYNNBSPKXSKEMAS-FGWVZKOKSA-N
MW317.74 g/mol
LogP4.49
Rot. Bonds1

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

(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl chloride (PubChem CID 118674743) has the molecular formula C15H15ClF3NO and a molecular weight of 317.74 g/mol. Its IUPAC name is (3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl chloride.

Molecular Properties

Compound Name(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl chloride
PubChem CID118674743
Molecular FormulaC15H15ClF3NO
Molecular Weight317.74 g/mol
Exact Mass317.08
IUPAC Name(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl chloride
SMILESO=C(Cl)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C15H15ClF3NO/c16-14(21)20-7-10-5-9(6-11(10)8-20)12-3-1-2-4-13(12)15(17,18)19/h1-4,9-11H,5-8H2/t9?,10-,11+
InChIKeyYNNBSPKXSKEMAS-FGWVZKOKSA-N
XLogP4.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl chloride 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-carbonyl chloride?
The IUPAC name of (3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl chloride (CID 118674743) is (3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl chloride.
What is the SMILES notation for (3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl chloride?
The canonical SMILES for (3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl chloride is O=C(Cl)N1C[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-carbonyl chloride?
The InChIKey is YNNBSPKXSKEMAS-FGWVZKOKSA-N. The full InChI is InChI=1S/C15H15ClF3NO/c16-14(21)20-7-10-5-9(6-11(10)8-20)12-3-1-2-4-13(12)15(17,18)19/h1-4,9-11H,5-8H2/t9?,10-,11+.
What are the key properties of (3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl chloride?
(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl chloride has a molecular weight of 317.74 g/mol, XLogP of 4.49, 1 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-carbonyl chloride is sourced from PubChem (CID 118674743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).