2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]benzaldehyde

C19H18F3NO — CID 91382105

IUPAC2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]benzaldehyde
SMILESO=Cc1ccccc1N1CCC(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H18F3NO/c20-19(21,22)17-6-3-5-15(12-17)14-8-10-23(11-9-14)18-7-2-1-4-16(18)13-24/h1-7,12-14H,8-11H2
InChIKeyQTZASABGLNJULL-UHFFFAOYSA-N
MW333.35 g/mol
LogP4.90
Rot. Bonds3

About 2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]benzaldehyde

2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]benzaldehyde (PubChem CID 91382105) has the molecular formula C19H18F3NO and a molecular weight of 333.35 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]benzaldehyde.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]benzaldehyde
PubChem CID91382105
Molecular FormulaC19H18F3NO
Molecular Weight333.35 g/mol
Exact Mass333.13
IUPAC Name2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]benzaldehyde
SMILESO=Cc1ccccc1N1CCC(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H18F3NO/c20-19(21,22)17-6-3-5-15(12-17)14-8-10-23(11-9-14)18-7-2-1-4-16(18)13-24/h1-7,12-14H,8-11H2
InChIKeyQTZASABGLNJULL-UHFFFAOYSA-N
XLogP4.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 54.90
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 2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]benzaldehyde?
The IUPAC name of 2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]benzaldehyde (CID 91382105) is 2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]benzaldehyde.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]benzaldehyde?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]benzaldehyde is O=Cc1ccccc1N1CCC(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]benzaldehyde?
The InChIKey is QTZASABGLNJULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO/c20-19(21,22)17-6-3-5-15(12-17)14-8-10-23(11-9-14)18-7-2-1-4-16(18)13-24/h1-7,12-14H,8-11H2.
What are the key properties of 2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]benzaldehyde?
2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]benzaldehyde has a molecular weight of 333.35 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]benzaldehyde is sourced from PubChem (CID 91382105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).