6-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde

C15H16F3NO — CID 169002364

IUPAC6-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde
SMILESO=CN1CC2(CC(Cc3ccc(C(F)(F)F)cc3)C2)C1
InChIInChI=1S/C15H16F3NO/c16-15(17,18)13-3-1-11(2-4-13)5-12-6-14(7-12)8-19(9-14)10-20/h1-4,10,12H,5-9H2
InChIKeyBNQCUYYDRPORIF-UHFFFAOYSA-N
MW283.29 g/mol
LogP3.12
Rot. Bonds3

About 6-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde

6-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde (PubChem CID 169002364) has the molecular formula C15H16F3NO and a molecular weight of 283.29 g/mol. Its IUPAC name is 6-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde.

Molecular Properties

Compound Name6-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde
PubChem CID169002364
Molecular FormulaC15H16F3NO
Molecular Weight283.29 g/mol
Exact Mass283.12
IUPAC Name6-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde
SMILESO=CN1CC2(CC(Cc3ccc(C(F)(F)F)cc3)C2)C1
InChIInChI=1S/C15H16F3NO/c16-15(17,18)13-3-1-11(2-4-13)5-12-6-14(7-12)8-19(9-14)10-20/h1-4,10,12H,5-9H2
InChIKeyBNQCUYYDRPORIF-UHFFFAOYSA-N
XLogP3.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 53.12
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-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde?
The IUPAC name of 6-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde (CID 169002364) is 6-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde.
What is the SMILES notation for 6-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde?
The canonical SMILES for 6-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde is O=CN1CC2(CC(Cc3ccc(C(F)(F)F)cc3)C2)C1.
What is the InChIKey of 6-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde?
The InChIKey is BNQCUYYDRPORIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO/c16-15(17,18)13-3-1-11(2-4-13)5-12-6-14(7-12)8-19(9-14)10-20/h1-4,10,12H,5-9H2.
What are the key properties of 6-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde?
6-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde has a molecular weight of 283.29 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptane-2-carbaldehyde is sourced from PubChem (CID 169002364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).