1-[4-(2,4-difluorobenzoyl)-4-hydroxypiperidin-1-yl]prop-2-en-1-one

C15H15F2NO3 — CID 166415252

IUPAC1-[4-(2,4-difluorobenzoyl)-4-hydroxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(O)(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C15H15F2NO3/c1-2-13(19)18-7-5-15(21,6-8-18)14(20)11-4-3-10(16)9-12(11)17/h2-4,9,21H,1,5-8H2
InChIKeySUINPGZMWRLBIV-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.69
Rot. Bonds3

About 1-[4-(2,4-difluorobenzoyl)-4-hydroxypiperidin-1-yl]prop-2-en-1-one

1-[4-(2,4-difluorobenzoyl)-4-hydroxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 166415252) has the molecular formula C15H15F2NO3 and a molecular weight of 295.29 g/mol. Its IUPAC name is 1-[4-(2,4-difluorobenzoyl)-4-hydroxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2,4-difluorobenzoyl)-4-hydroxypiperidin-1-yl]prop-2-en-1-one
PubChem CID166415252
Molecular FormulaC15H15F2NO3
Molecular Weight295.29 g/mol
Exact Mass295.10
IUPAC Name1-[4-(2,4-difluorobenzoyl)-4-hydroxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(O)(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C15H15F2NO3/c1-2-13(19)18-7-5-15(21,6-8-18)14(20)11-4-3-10(16)9-12(11)17/h2-4,9,21H,1,5-8H2
InChIKeySUINPGZMWRLBIV-UHFFFAOYSA-N
XLogP1.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4-difluorophenyl)-(1-hydroxycyclopentyl)methanone
CID 103447921
1-[4-(2,4-difluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 138106003
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 167882186
tert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate
CID 139511949
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 48868982
(2-chloro-5-fluorophenyl)-(1-hydroxycyclopentyl)methanone
CID 103447915
[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 119316330
(2,4-difluorophenyl)-[1-(1,2,4-triazol-1-yl)cyclopropyl]methanone
CID 139082217
(2,4-difluorophenyl)-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone
CID 16668261
(2-chloro-5-fluorophenyl)-(1-hydroxycyclohexyl)methanone
CID 103449806
4-(2,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid
CID 68622399
1-[4-[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412687

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluorobenzoyl)-4-hydroxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(2,4-difluorobenzoyl)-4-hydroxypiperidin-1-yl]prop-2-en-1-one (CID 166415252) is 1-[4-(2,4-difluorobenzoyl)-4-hydroxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(2,4-difluorobenzoyl)-4-hydroxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(2,4-difluorobenzoyl)-4-hydroxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(O)(C(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[4-(2,4-difluorobenzoyl)-4-hydroxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is SUINPGZMWRLBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO3/c1-2-13(19)18-7-5-15(21,6-8-18)14(20)11-4-3-10(16)9-12(11)17/h2-4,9,21H,1,5-8H2.
What are the key properties of 1-[4-(2,4-difluorobenzoyl)-4-hydroxypiperidin-1-yl]prop-2-en-1-one?
1-[4-(2,4-difluorobenzoyl)-4-hydroxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 295.29 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-difluorobenzoyl)-4-hydroxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166415252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).