4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzaldehyde

C14H14F3NO2 — CID 22077176

IUPAC4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzaldehyde
SMILESO=Cc1ccc(C2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C14H14F3NO2/c15-14(16,17)13(20)18-7-5-12(6-8-18)11-3-1-10(9-19)2-4-11/h1-4,9,12H,5-8H2
InChIKeyNDQFJQYOWXDBLT-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.77
Rot. Bonds2

About 4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzaldehyde

4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzaldehyde (PubChem CID 22077176) has the molecular formula C14H14F3NO2 and a molecular weight of 285.26 g/mol. Its IUPAC name is 4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzaldehyde.

Molecular Properties

Compound Name4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzaldehyde
PubChem CID22077176
Molecular FormulaC14H14F3NO2
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzaldehyde
SMILESO=Cc1ccc(C2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C14H14F3NO2/c15-14(16,17)13(20)18-7-5-12(6-8-18)11-3-1-10(9-19)2-4-11/h1-4,9,12H,5-8H2
InChIKeyNDQFJQYOWXDBLT-UHFFFAOYSA-N
XLogP2.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.77
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-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzaldehyde?
The IUPAC name of 4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzaldehyde (CID 22077176) is 4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzaldehyde.
What is the SMILES notation for 4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzaldehyde?
The canonical SMILES for 4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzaldehyde is O=Cc1ccc(C2CCN(C(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of 4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzaldehyde?
The InChIKey is NDQFJQYOWXDBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c15-14(16,17)13(20)18-7-5-12(6-8-18)11-3-1-10(9-19)2-4-11/h1-4,9,12H,5-8H2.
What are the key properties of 4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzaldehyde?
4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzaldehyde has a molecular weight of 285.26 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzaldehyde is sourced from PubChem (CID 22077176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).