3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-(trifluoromethyl)benzaldehyde

C16H17F3N2O2 — CID 135332162

IUPAC3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-(trifluoromethyl)benzaldehyde
SMILESCC(=O)N1CC2CN(c3cc(C=O)cc(C(F)(F)F)c3)CC2C1
InChIInChI=1S/C16H17F3N2O2/c1-10(23)20-5-12-7-21(8-13(12)6-20)15-3-11(9-22)2-14(4-15)16(17,18)19/h2-4,9,12-13H,5-8H2,1H3
InChIKeyAHDRFTNABKWISY-UHFFFAOYSA-N
MW326.32 g/mol
LogP2.43
Rot. Bonds2

About 3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-(trifluoromethyl)benzaldehyde

3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-(trifluoromethyl)benzaldehyde (PubChem CID 135332162) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is 3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-(trifluoromethyl)benzaldehyde
PubChem CID135332162
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-(trifluoromethyl)benzaldehyde
SMILESCC(=O)N1CC2CN(c3cc(C=O)cc(C(F)(F)F)c3)CC2C1
InChIInChI=1S/C16H17F3N2O2/c1-10(23)20-5-12-7-21(8-13(12)6-20)15-3-11(9-22)2-14(4-15)16(17,18)19/h2-4,9,12-13H,5-8H2,1H3
InChIKeyAHDRFTNABKWISY-UHFFFAOYSA-N
XLogP2.43
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-(trifluoromethyl)benzaldehyde (CID 135332162) is 3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-(trifluoromethyl)benzaldehyde is CC(=O)N1CC2CN(c3cc(C=O)cc(C(F)(F)F)c3)CC2C1.
What is the InChIKey of 3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-(trifluoromethyl)benzaldehyde?
The InChIKey is AHDRFTNABKWISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-10(23)20-5-12-7-21(8-13(12)6-20)15-3-11(9-22)2-14(4-15)16(17,18)19/h2-4,9,12-13H,5-8H2,1H3.
What are the key properties of 3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-(trifluoromethyl)benzaldehyde?
3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-(trifluoromethyl)benzaldehyde has a molecular weight of 326.32 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 135332162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).