1-prop-2-ynyl-4-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]piperidine

C16H16F3N — CID 134385634

IUPAC1-prop-2-ynyl-4-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]piperidine
SMILESC#CCN1CCC(/C=C/c2cc(F)c(F)cc2F)CC1
InChIInChI=1S/C16H16F3N/c1-2-7-20-8-5-12(6-9-20)3-4-13-10-15(18)16(19)11-14(13)17/h1,3-4,10-12H,5-9H2/b4-3+
InChIKeyJPEBLVLDROZSLU-ONEGZZNKSA-N
MW279.31 g/mol
LogP3.46
Rot. Bonds3

About 1-prop-2-ynyl-4-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]piperidine

1-prop-2-ynyl-4-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]piperidine (PubChem CID 134385634) has the molecular formula C16H16F3N and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-prop-2-ynyl-4-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]piperidine.

Molecular Properties

Compound Name1-prop-2-ynyl-4-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]piperidine
PubChem CID134385634
Molecular FormulaC16H16F3N
Molecular Weight279.31 g/mol
Exact Mass279.12
IUPAC Name1-prop-2-ynyl-4-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]piperidine
SMILESC#CCN1CCC(/C=C/c2cc(F)c(F)cc2F)CC1
InChIInChI=1S/C16H16F3N/c1-2-7-20-8-5-12(6-9-20)3-4-13-10-15(18)16(19)11-14(13)17/h1,3-4,10-12H,5-9H2/b4-3+
InChIKeyJPEBLVLDROZSLU-ONEGZZNKSA-N
XLogP3.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Piperidine, 1-(2-phenylethyl)-
CID 9513
4-Fluoroselegiline
CID 9794264
1-(3-Phenyl-2-propyn-1-yl)piperidine
CID 200711
4-Methyl-1-(5-phenyl-pentyl)-piperidine
CID 9992101
Piperidine, 1-(5-phenylpentyl)-
CID 10331473
4-Benzyl-1-(4-phenylbutyl)piperidine
CID 11722772
4-Benzyl-1-(3-phenylpropyl)piperidine
CID 23294399
1-(3-Phenylprop-2-yn-1-yl)piperidine hydrochloride
CID 2827420
4-Benzyl-1-(3,4-difluorobenzyl)piperidine
CID 1377232
4-Phenyl-1-propylpiperidine
CID 203697
(S)-3-(3-Ethynyl-phenyl)-1-propyl-piperidine
CID 10242850
1-(3-Phenylpropyl)piperidine
CID 11171707

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynyl-4-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]piperidine?
The IUPAC name of 1-prop-2-ynyl-4-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]piperidine (CID 134385634) is 1-prop-2-ynyl-4-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]piperidine.
What is the SMILES notation for 1-prop-2-ynyl-4-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]piperidine?
The canonical SMILES for 1-prop-2-ynyl-4-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]piperidine is C#CCN1CCC(/C=C/c2cc(F)c(F)cc2F)CC1.
What is the InChIKey of 1-prop-2-ynyl-4-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]piperidine?
The InChIKey is JPEBLVLDROZSLU-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H16F3N/c1-2-7-20-8-5-12(6-9-20)3-4-13-10-15(18)16(19)11-14(13)17/h1,3-4,10-12H,5-9H2/b4-3+.
What are the key properties of 1-prop-2-ynyl-4-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]piperidine?
1-prop-2-ynyl-4-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]piperidine has a molecular weight of 279.31 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynyl-4-[(E)-2-(2,4,5-trifluorophenyl)ethenyl]piperidine is sourced from PubChem (CID 134385634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).