1-[1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine

C21H20F3N — CID 59051279

IUPAC1-[1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine
SMILESFC(F)(F)c1ccc(C#CC(c2ccccc2)N2CCCCC2)cc1
InChIInChI=1S/C21H20F3N/c22-21(23,24)19-12-9-17(10-13-19)11-14-20(18-7-3-1-4-8-18)25-15-5-2-6-16-25/h1,3-4,7-10,12-13,20H,2,5-6,15-16H2
InChIKeyDEYHQKMFJXWPSV-UHFFFAOYSA-N
MW343.39 g/mol
LogP5.28
Rot. Bonds2

About 1-[1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine

1-[1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine (PubChem CID 59051279) has the molecular formula C21H20F3N and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-[1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine.

Molecular Properties

Compound Name1-[1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine
PubChem CID59051279
Molecular FormulaC21H20F3N
Molecular Weight343.39 g/mol
Exact Mass343.15
IUPAC Name1-[1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine
SMILESFC(F)(F)c1ccc(C#CC(c2ccccc2)N2CCCCC2)cc1
InChIInChI=1S/C21H20F3N/c22-21(23,24)19-12-9-17(10-13-19)11-14-20(18-7-3-1-4-8-18)25-15-5-2-6-16-25/h1,3-4,7-10,12-13,20H,2,5-6,15-16H2
InChIKeyDEYHQKMFJXWPSV-UHFFFAOYSA-N
XLogP5.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.39
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine?
The IUPAC name of 1-[1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine (CID 59051279) is 1-[1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine.
What is the SMILES notation for 1-[1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine?
The canonical SMILES for 1-[1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine is FC(F)(F)c1ccc(C#CC(c2ccccc2)N2CCCCC2)cc1.
What is the InChIKey of 1-[1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine?
The InChIKey is DEYHQKMFJXWPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N/c22-21(23,24)19-12-9-17(10-13-19)11-14-20(18-7-3-1-4-8-18)25-15-5-2-6-16-25/h1,3-4,7-10,12-13,20H,2,5-6,15-16H2.
What are the key properties of 1-[1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine?
1-[1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine has a molecular weight of 343.39 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine is sourced from PubChem (CID 59051279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).