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

C15H16F3NO — CID 118674744

IUPAC(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde
SMILESO=CN1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C15H16F3NO/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/t10?,11-,12+
InChIKeyLSXLXOPYEAWILV-YOGCLGLASA-N
MW283.29 g/mol
LogP3.29
Rot. Bonds2

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

(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde (PubChem CID 118674744) has the molecular formula C15H16F3NO and a molecular weight of 283.29 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.

Molecular Properties

Compound Name(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde
PubChem CID118674744
Molecular FormulaC15H16F3NO
Molecular Weight283.29 g/mol
Exact Mass283.12
IUPAC Name(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde
SMILESO=CN1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C15H16F3NO/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/t10?,11-,12+
InChIKeyLSXLXOPYEAWILV-YOGCLGLASA-N
XLogP3.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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?
The IUPAC name of (3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde (CID 118674744) is (3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde.
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?
The canonical SMILES for (3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde is 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?
The InChIKey is LSXLXOPYEAWILV-YOGCLGLASA-N. The full InChI is InChI=1S/C15H16F3NO/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/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?
(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde has a molecular weight of 283.29 g/mol, XLogP of 3.29, 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 is sourced from PubChem (CID 118674744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).