2-(2,8-diazaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzaldehyde

C16H19F3N2O — CID 135332029

IUPAC2-(2,8-diazaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(C(F)(F)F)cc1N1CCC2(CCNC2)CC1
InChIInChI=1S/C16H19F3N2O/c17-16(18,19)13-2-1-12(10-22)14(9-13)21-7-4-15(5-8-21)3-6-20-11-15/h1-2,9-10,20H,3-8,11H2
InChIKeyFJSSIIIMKXTXFE-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.10
Rot. Bonds2

About 2-(2,8-diazaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzaldehyde

2-(2,8-diazaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzaldehyde (PubChem CID 135332029) has the molecular formula C16H19F3N2O and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-(2,8-diazaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-(2,8-diazaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzaldehyde
PubChem CID135332029
Molecular FormulaC16H19F3N2O
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Name2-(2,8-diazaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(C(F)(F)F)cc1N1CCC2(CCNC2)CC1
InChIInChI=1S/C16H19F3N2O/c17-16(18,19)13-2-1-12(10-22)14(9-13)21-7-4-15(5-8-21)3-6-20-11-15/h1-2,9-10,20H,3-8,11H2
InChIKeyFJSSIIIMKXTXFE-UHFFFAOYSA-N
XLogP3.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
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 2-(2,8-diazaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-(2,8-diazaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzaldehyde (CID 135332029) is 2-(2,8-diazaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-(2,8-diazaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-(2,8-diazaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzaldehyde is O=Cc1ccc(C(F)(F)F)cc1N1CCC2(CCNC2)CC1.
What is the InChIKey of 2-(2,8-diazaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzaldehyde?
The InChIKey is FJSSIIIMKXTXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O/c17-16(18,19)13-2-1-12(10-22)14(9-13)21-7-4-15(5-8-21)3-6-20-11-15/h1-2,9-10,20H,3-8,11H2.
What are the key properties of 2-(2,8-diazaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzaldehyde?
2-(2,8-diazaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzaldehyde has a molecular weight of 312.33 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,8-diazaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 135332029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).