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

C21H24F3N — CID 11221745

IUPAC1-[3-(cyclohexen-1-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine
SMILESFC(F)(F)c1ccc(C(C#CC2=CCCCC2)N2CCCCC2)cc1
InChIInChI=1S/C21H24F3N/c22-21(23,24)19-12-10-18(11-13-19)20(25-15-5-2-6-16-25)14-9-17-7-3-1-4-8-17/h7,10-13,20H,1-6,8,15-16H2
InChIKeyVRSNWTDCZIUWEE-UHFFFAOYSA-N
MW347.42 g/mol
LogP5.74
Rot. Bonds2

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

1-[3-(cyclohexen-1-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine (PubChem CID 11221745) has the molecular formula C21H24F3N and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[3-(cyclohexen-1-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine.

Molecular Properties

Compound Name1-[3-(cyclohexen-1-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine
PubChem CID11221745
Molecular FormulaC21H24F3N
Molecular Weight347.42 g/mol
Exact Mass347.19
IUPAC Name1-[3-(cyclohexen-1-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine
SMILESFC(F)(F)c1ccc(C(C#CC2=CCCCC2)N2CCCCC2)cc1
InChIInChI=1S/C21H24F3N/c22-21(23,24)19-12-10-18(11-13-19)20(25-15-5-2-6-16-25)14-9-17-7-3-1-4-8-17/h7,10-13,20H,1-6,8,15-16H2
InChIKeyVRSNWTDCZIUWEE-UHFFFAOYSA-N
XLogP5.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.42
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-Methyl-4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine
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CID 10236303
1-[[4-(4-Piperidin-1-ylbut-1-ynyl)phenyl]methyl]-4-propan-2-ylpiperazine
CID 22493471
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CID 206665
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CID 792536

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclohexen-1-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine?
The IUPAC name of 1-[3-(cyclohexen-1-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine (CID 11221745) is 1-[3-(cyclohexen-1-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine.
What is the SMILES notation for 1-[3-(cyclohexen-1-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine?
The canonical SMILES for 1-[3-(cyclohexen-1-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine is FC(F)(F)c1ccc(C(C#CC2=CCCCC2)N2CCCCC2)cc1.
What is the InChIKey of 1-[3-(cyclohexen-1-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine?
The InChIKey is VRSNWTDCZIUWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N/c22-21(23,24)19-12-10-18(11-13-19)20(25-15-5-2-6-16-25)14-9-17-7-3-1-4-8-17/h7,10-13,20H,1-6,8,15-16H2.
What are the key properties of 1-[3-(cyclohexen-1-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine?
1-[3-(cyclohexen-1-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine has a molecular weight of 347.42 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclohexen-1-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine is sourced from PubChem (CID 11221745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).