4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(trifluoromethyl)benzaldehyde

C16H18F3NO — CID 82752765

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(N2CCC3CCCCC32)cc1C(F)(F)F
InChIInChI=1S/C16H18F3NO/c17-16(18,19)14-9-13(6-5-12(14)10-21)20-8-7-11-3-1-2-4-15(11)20/h5-6,9-11,15H,1-4,7-8H2
InChIKeyBQGPMAWEPJAQIY-UHFFFAOYSA-N
MW297.32 g/mol
LogP4.29
Rot. Bonds2

About 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(trifluoromethyl)benzaldehyde

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(trifluoromethyl)benzaldehyde (PubChem CID 82752765) has the molecular formula C16H18F3NO and a molecular weight of 297.32 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(trifluoromethyl)benzaldehyde
PubChem CID82752765
Molecular FormulaC16H18F3NO
Molecular Weight297.32 g/mol
Exact Mass297.13
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(N2CCC3CCCCC32)cc1C(F)(F)F
InChIInChI=1S/C16H18F3NO/c17-16(18,19)14-9-13(6-5-12(14)10-21)20-8-7-11-3-1-2-4-15(11)20/h5-6,9-11,15H,1-4,7-8H2
InChIKeyBQGPMAWEPJAQIY-UHFFFAOYSA-N
XLogP4.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(trifluoromethyl)benzaldehyde (CID 82752765) is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(trifluoromethyl)benzaldehyde is O=Cc1ccc(N2CCC3CCCCC32)cc1C(F)(F)F.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(trifluoromethyl)benzaldehyde?
The InChIKey is BQGPMAWEPJAQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO/c17-16(18,19)14-9-13(6-5-12(14)10-21)20-8-7-11-3-1-2-4-15(11)20/h5-6,9-11,15H,1-4,7-8H2.
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(trifluoromethyl)benzaldehyde?
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(trifluoromethyl)benzaldehyde has a molecular weight of 297.32 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 82752765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).