(4-ethynylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone

C15H14F3NO — CID 170459096

IUPAC(4-ethynylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESC#Cc1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1
InChIInChI=1S/C15H14F3NO/c1-2-11-5-7-12(8-6-11)14(20)19-9-3-4-13(10-19)15(16,17)18/h1,5-8,13H,3-4,9-10H2
InChIKeyQXVKBGXFMPKKDD-UHFFFAOYSA-N
MW281.28 g/mol
LogP3.08
Rot. Bonds1

About (4-ethynylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone

(4-ethynylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 170459096) has the molecular formula C15H14F3NO and a molecular weight of 281.28 g/mol. Its IUPAC name is (4-ethynylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethynylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID170459096
Molecular FormulaC15H14F3NO
Molecular Weight281.28 g/mol
Exact Mass281.10
IUPAC Name(4-ethynylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESC#Cc1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1
InChIInChI=1S/C15H14F3NO/c1-2-11-5-7-12(8-6-11)14(20)19-9-3-4-13(10-19)15(16,17)18/h1,5-8,13H,3-4,9-10H2
InChIKeyQXVKBGXFMPKKDD-UHFFFAOYSA-N
XLogP3.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 53.08
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

pyridin-4-yl-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 764830
pyridin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone chloride
CID 21235844
[4-(chloromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60918116
[4-(2,5-dimethylpyrrol-1-yl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 46674111
(3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 61102754
(3-bromo-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 103841477
[3-iodo-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 172647493
(3-amino-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60918239
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 41440360
N-(4-methylphenyl)-4-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 41283116
[3-(dimethylamino)phenyl]-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 94014765
N-[(2S)-butan-2-yl]-4-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 41442273

Frequently Asked Questions

What is the IUPAC name of (4-ethynylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of (4-ethynylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone (CID 170459096) is (4-ethynylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-ethynylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-ethynylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone is C#Cc1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1.
What is the InChIKey of (4-ethynylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is QXVKBGXFMPKKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO/c1-2-11-5-7-12(8-6-11)14(20)19-9-3-4-13(10-19)15(16,17)18/h1,5-8,13H,3-4,9-10H2.
What are the key properties of (4-ethynylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
(4-ethynylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 281.28 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethynylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 170459096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).