1-[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]piperidin-1-yl]prop-2-en-1-one

C17H16F3NO — CID 171093096

IUPAC1-[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C#Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H16F3NO/c1-2-16(22)21-11-3-4-14(12-21)6-5-13-7-9-15(10-8-13)17(18,19)20/h2,7-10,14H,1,3-4,11-12H2
InChIKeyHBLFDRKHGILBLN-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.48
Rot. Bonds1

About 1-[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]piperidin-1-yl]prop-2-en-1-one

1-[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 171093096) has the molecular formula C17H16F3NO and a molecular weight of 307.31 g/mol. Its IUPAC name is 1-[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID171093096
Molecular FormulaC17H16F3NO
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name1-[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C#Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H16F3NO/c1-2-16(22)21-11-3-4-14(12-21)6-5-13-7-9-15(10-8-13)17(18,19)20/h2,7-10,14H,1,3-4,11-12H2
InChIKeyHBLFDRKHGILBLN-UHFFFAOYSA-N
XLogP3.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one
CID 155353379
1-prop-2-enoyl-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-4-carboxamide
CID 166411027
1-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171093114
1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine
CID 155732722
1-prop-2-enoyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]piperidine-3-carboxamide
CID 166412820
1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167535153
1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]piperidin-1-yl]prop-2-en-1-one
CID 171093201
1-[3-[(E)-3-methoxy-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171092796
1-[(3aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155344442
(9aR)-8-prop-2-enoyl-2-[4-(trifluoromethyl)phenyl]-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-one
CID 172543334
1-[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]prop-2-en-1-one
CID 167802319
1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide
CID 73051164

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]piperidin-1-yl]prop-2-en-1-one (CID 171093096) is 1-[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(C#Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is HBLFDRKHGILBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO/c1-2-16(22)21-11-3-4-14(12-21)6-5-13-7-9-15(10-8-13)17(18,19)20/h2,7-10,14H,1,3-4,11-12H2.
What are the key properties of 1-[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 307.31 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171093096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).