3-(3,5-difluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one

C16H19F2NO2 — CID 67540558

IUPAC3-(3,5-difluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
SMILESCC(O)C1CCN(C(=O)C=Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C16H19F2NO2/c1-11(20)13-4-6-19(7-5-13)16(21)3-2-12-8-14(17)10-15(18)9-12/h2-3,8-11,13,20H,4-7H2,1H3
InChIKeyYMMLJYHCDBYTAW-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.60
Rot. Bonds3

About 3-(3,5-difluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one

3-(3,5-difluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 67540558) has the molecular formula C16H19F2NO2 and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID67540558
Molecular FormulaC16H19F2NO2
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name3-(3,5-difluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
SMILESCC(O)C1CCN(C(=O)C=Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C16H19F2NO2/c1-11(20)13-4-6-19(7-5-13)16(21)3-2-12-8-14(17)10-15(18)9-12/h2-3,8-11,13,20H,4-7H2,1H3
InChIKeyYMMLJYHCDBYTAW-UHFFFAOYSA-N
XLogP2.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 111434142
1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 111434188
(E)-3-(3-chloro-4-fluorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115966087
3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-(4-pyridin-4-ylpiperidin-1-yl)ethyl]piperidin-1-yl]prop-2-en-1-one
CID 76839761
(E)-1-[4-[1-[4-(4-chlorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one
CID 58617642
3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 69450143
3,5-difluoro-N-[2-[4-[(1R)-1-hydroxyethyl]piperidin-1-yl]-2-oxoethyl]benzamide
CID 99824173
(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one
CID 59305233
1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-4-ethyl-1,4-diazepan-5-one
CID 26317705
1-[4-[1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one
CID 76839732
(E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 103495437
N-[1-[3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-N-methylethanesulfonamide
CID 72689495

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3,5-difluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one (CID 67540558) is 3-(3,5-difluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3,5-difluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3,5-difluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one is CC(O)C1CCN(C(=O)C=Cc2cc(F)cc(F)c2)CC1.
What is the InChIKey of 3-(3,5-difluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is YMMLJYHCDBYTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO2/c1-11(20)13-4-6-19(7-5-13)16(21)3-2-12-8-14(17)10-15(18)9-12/h2-3,8-11,13,20H,4-7H2,1H3.
What are the key properties of 3-(3,5-difluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one?
3-(3,5-difluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 295.33 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 67540558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).