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

C15H16F3NO — CID 175777425

IUPAC5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde
SMILESO=CN1CC2CC(c3ccc(C(F)(F)F)cc3)CC2C1
InChIInChI=1S/C15H16F3NO/c16-15(17,18)14-3-1-10(2-4-14)11-5-12-7-19(9-20)8-13(12)6-11/h1-4,9,11-13H,5-8H2
InChIKeyPOFWBDBMNUEJFV-UHFFFAOYSA-N
MW283.29 g/mol
LogP3.29
Rot. Bonds2

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

5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde (PubChem CID 175777425) has the molecular formula C15H16F3NO and a molecular weight of 283.29 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde
PubChem CID175777425
Molecular FormulaC15H16F3NO
Molecular Weight283.29 g/mol
Exact Mass283.12
IUPAC Name5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde
SMILESO=CN1CC2CC(c3ccc(C(F)(F)F)cc3)CC2C1
InChIInChI=1S/C15H16F3NO/c16-15(17,18)14-3-1-10(2-4-14)11-5-12-7-19(9-20)8-13(12)6-11/h1-4,9,11-13H,5-8H2
InChIKeyPOFWBDBMNUEJFV-UHFFFAOYSA-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 5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde?
The IUPAC name of 5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde (CID 175777425) is 5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde?
The canonical SMILES for 5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde is O=CN1CC2CC(c3ccc(C(F)(F)F)cc3)CC2C1.
What is the InChIKey of 5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde?
The InChIKey is POFWBDBMNUEJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO/c16-15(17,18)14-3-1-10(2-4-14)11-5-12-7-19(9-20)8-13(12)6-11/h1-4,9,11-13H,5-8H2.
What are the key properties of 5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde?
5-[4-(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 5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde is sourced from PubChem (CID 175777425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).