2-(3-bromo-2,6-difluorophenyl)-1-(3-methylpiperidin-3-yl)ethanone

C14H16BrF2NO — CID 114166834

IUPAC2-(3-bromo-2,6-difluorophenyl)-1-(3-methylpiperidin-3-yl)ethanone
SMILESCC1(C(=O)Cc2c(F)ccc(Br)c2F)CCCNC1
InChIInChI=1S/C14H16BrF2NO/c1-14(5-2-6-18-8-14)12(19)7-9-11(16)4-3-10(15)13(9)17/h3-4,18H,2,5-8H2,1H3
InChIKeyUTZQKYJCVGIKLZ-UHFFFAOYSA-N
MW332.19 g/mol
LogP3.23
Rot. Bonds3

About 2-(3-bromo-2,6-difluorophenyl)-1-(3-methylpiperidin-3-yl)ethanone

2-(3-bromo-2,6-difluorophenyl)-1-(3-methylpiperidin-3-yl)ethanone (PubChem CID 114166834) has the molecular formula C14H16BrF2NO and a molecular weight of 332.19 g/mol. Its IUPAC name is 2-(3-bromo-2,6-difluorophenyl)-1-(3-methylpiperidin-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-2,6-difluorophenyl)-1-(3-methylpiperidin-3-yl)ethanone
PubChem CID114166834
Molecular FormulaC14H16BrF2NO
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name2-(3-bromo-2,6-difluorophenyl)-1-(3-methylpiperidin-3-yl)ethanone
SMILESCC1(C(=O)Cc2c(F)ccc(Br)c2F)CCCNC1
InChIInChI=1S/C14H16BrF2NO/c1-14(5-2-6-18-8-14)12(19)7-9-11(16)4-3-10(15)13(9)17/h3-4,18H,2,5-8H2,1H3
InChIKeyUTZQKYJCVGIKLZ-UHFFFAOYSA-N
XLogP3.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 53.23
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-(dimethylamino)cyclopentyl]ethanone
CID 106266149
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-(4-chlorophenyl)-1-(3-methylpiperidin-3-yl)ethanone
CID 116569296
3-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoropiperidine
CID 106273472
2-(4-methylphenyl)-1-(3-methylpiperidin-3-yl)ethanone
CID 116569459
2-(2-methylphenyl)-1-(3-methylpiperidin-3-yl)ethanone
CID 116569463
2-(3-bromo-2,6-difluorophenyl)-1-(1-phenylcyclopropyl)ethanone
CID 106266060
2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone
CID 106266107
1-[1-(aminomethyl)cyclohexyl]-3-(3-bromo-2,6-difluorophenyl)propan-2-one
CID 106272814
1-(3-methylpiperidin-3-yl)-2-thiophen-3-ylethanone
CID 116569506
N-(4-bromo-2,3-dichlorophenyl)-3-methylpiperidine-3-carboxamide
CID 107790194

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(3-methylpiperidin-3-yl)ethanone?
The IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(3-methylpiperidin-3-yl)ethanone (CID 114166834) is 2-(3-bromo-2,6-difluorophenyl)-1-(3-methylpiperidin-3-yl)ethanone.
What is the SMILES notation for 2-(3-bromo-2,6-difluorophenyl)-1-(3-methylpiperidin-3-yl)ethanone?
The canonical SMILES for 2-(3-bromo-2,6-difluorophenyl)-1-(3-methylpiperidin-3-yl)ethanone is CC1(C(=O)Cc2c(F)ccc(Br)c2F)CCCNC1.
What is the InChIKey of 2-(3-bromo-2,6-difluorophenyl)-1-(3-methylpiperidin-3-yl)ethanone?
The InChIKey is UTZQKYJCVGIKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2NO/c1-14(5-2-6-18-8-14)12(19)7-9-11(16)4-3-10(15)13(9)17/h3-4,18H,2,5-8H2,1H3.
What are the key properties of 2-(3-bromo-2,6-difluorophenyl)-1-(3-methylpiperidin-3-yl)ethanone?
2-(3-bromo-2,6-difluorophenyl)-1-(3-methylpiperidin-3-yl)ethanone has a molecular weight of 332.19 g/mol, XLogP of 3.23, 3 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-methylpiperidin-3-yl)ethanone is sourced from PubChem (CID 114166834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).