2-(3-bromo-2,6-difluorophenyl)-1-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone

C20H20BrF2NO2 — CID 167915033

IUPAC2-(3-bromo-2,6-difluorophenyl)-1-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone
SMILESO=C(Cc1c(F)ccc(Br)c1F)N1CCCC(CO)(c2ccccc2)C1
InChIInChI=1S/C20H20BrF2NO2/c21-16-7-8-17(22)15(19(16)23)11-18(26)24-10-4-9-20(12-24,13-25)14-5-2-1-3-6-14/h1-3,5-8,25H,4,9-13H2
InChIKeyRXIHNKSHILEXJP-UHFFFAOYSA-N
MW424.29 g/mol
LogP3.82
Rot. Bonds4

About 2-(3-bromo-2,6-difluorophenyl)-1-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone

2-(3-bromo-2,6-difluorophenyl)-1-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone (PubChem CID 167915033) has the molecular formula C20H20BrF2NO2 and a molecular weight of 424.29 g/mol. Its IUPAC name is 2-(3-bromo-2,6-difluorophenyl)-1-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-bromo-2,6-difluorophenyl)-1-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone
PubChem CID167915033
Molecular FormulaC20H20BrF2NO2
Molecular Weight424.29 g/mol
Exact Mass423.06
IUPAC Name2-(3-bromo-2,6-difluorophenyl)-1-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone
SMILESO=C(Cc1c(F)ccc(Br)c1F)N1CCCC(CO)(c2ccccc2)C1
InChIInChI=1S/C20H20BrF2NO2/c21-16-7-8-17(22)15(19(16)23)11-18(26)24-10-4-9-20(12-24,13-25)14-5-2-1-3-6-14/h1-3,5-8,25H,4,9-13H2
InChIKeyRXIHNKSHILEXJP-UHFFFAOYSA-N
XLogP3.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-2,6-difluorophenyl)-1-(1-phenylcyclopropyl)ethanone
CID 106266060
3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid
CID 122018216
2-(3-bromo-2,6-difluorophenyl)-1-(1-hydroxycycloheptyl)ethanone
CID 106266312
1-(1-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 106272523
2-(2,6-difluorophenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 115874648
2-(3,5-diethyl-1-methylpyrazol-4-yl)-1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]ethanone
CID 139004889
3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid
CID 130874083
1-[2-(3-bromo-2-fluorophenyl)acetyl]-4-phenylpiperidine-4-carbonitrile
CID 146022594
1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-2-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 139010136
1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-2-(3-methylimidazol-4-yl)ethanone
CID 139004864
[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopentyl]methanol
CID 106273685
1-[(3-bromo-2,6-difluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 106264797

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone (CID 167915033) is 2-(3-bromo-2,6-difluorophenyl)-1-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-bromo-2,6-difluorophenyl)-1-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-bromo-2,6-difluorophenyl)-1-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone is O=C(Cc1c(F)ccc(Br)c1F)N1CCCC(CO)(c2ccccc2)C1.
What is the InChIKey of 2-(3-bromo-2,6-difluorophenyl)-1-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone?
The InChIKey is RXIHNKSHILEXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF2NO2/c21-16-7-8-17(22)15(19(16)23)11-18(26)24-10-4-9-20(12-24,13-25)14-5-2-1-3-6-14/h1-3,5-8,25H,4,9-13H2.
What are the key properties of 2-(3-bromo-2,6-difluorophenyl)-1-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone?
2-(3-bromo-2,6-difluorophenyl)-1-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone has a molecular weight of 424.29 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,6-difluorophenyl)-1-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]ethanone is sourced from PubChem (CID 167915033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).