6-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carbaldehyde

C17H20F3NO — CID 169002439

IUPAC6-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carbaldehyde
SMILESCc1cc(CC2CCC3(C2)CN(C=O)C3)ccc1C(F)(F)F
InChIInChI=1S/C17H20F3NO/c1-12-6-13(2-3-15(12)17(18,19)20)7-14-4-5-16(8-14)9-21(10-16)11-22/h2-3,6,11,14H,4-5,7-10H2,1H3
InChIKeyLTOFZVRQLWORHD-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.81
Rot. Bonds3

About 6-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carbaldehyde

6-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carbaldehyde (PubChem CID 169002439) has the molecular formula C17H20F3NO and a molecular weight of 311.35 g/mol. Its IUPAC name is 6-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carbaldehyde.

Molecular Properties

Compound Name6-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carbaldehyde
PubChem CID169002439
Molecular FormulaC17H20F3NO
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name6-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carbaldehyde
SMILESCc1cc(CC2CCC3(C2)CN(C=O)C3)ccc1C(F)(F)F
InChIInChI=1S/C17H20F3NO/c1-12-6-13(2-3-15(12)17(18,19)20)7-14-4-5-16(8-14)9-21(10-16)11-22/h2-3,6,11,14H,4-5,7-10H2,1H3
InChIKeyLTOFZVRQLWORHD-UHFFFAOYSA-N
XLogP3.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.81
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 6-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carbaldehyde?
The IUPAC name of 6-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carbaldehyde (CID 169002439) is 6-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carbaldehyde.
What is the SMILES notation for 6-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carbaldehyde?
The canonical SMILES for 6-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carbaldehyde is Cc1cc(CC2CCC3(C2)CN(C=O)C3)ccc1C(F)(F)F.
What is the InChIKey of 6-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carbaldehyde?
The InChIKey is LTOFZVRQLWORHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO/c1-12-6-13(2-3-15(12)17(18,19)20)7-14-4-5-16(8-14)9-21(10-16)11-22/h2-3,6,11,14H,4-5,7-10H2,1H3.
What are the key properties of 6-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carbaldehyde?
6-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carbaldehyde has a molecular weight of 311.35 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carbaldehyde is sourced from PubChem (CID 169002439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).