1-(3-bromopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone

C13H14BrClFNO — CID 80660364

IUPAC1-(3-bromopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCCC(Br)C1
InChIInChI=1S/C13H14BrClFNO/c14-9-3-2-6-17(8-9)13(18)7-10-11(15)4-1-5-12(10)16/h1,4-5,9H,2-3,6-8H2
InChIKeyIATZIIQLXVHVQD-UHFFFAOYSA-N
MW334.62 g/mol
LogP3.41
Rot. Bonds2

About 1-(3-bromopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone

1-(3-bromopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone (PubChem CID 80660364) has the molecular formula C13H14BrClFNO and a molecular weight of 334.62 g/mol. Its IUPAC name is 1-(3-bromopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone
PubChem CID80660364
Molecular FormulaC13H14BrClFNO
Molecular Weight334.62 g/mol
Exact Mass332.99
IUPAC Name1-(3-bromopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCCC(Br)C1
InChIInChI=1S/C13H14BrClFNO/c14-9-3-2-6-17(8-9)13(18)7-10-11(15)4-1-5-12(10)16/h1,4-5,9H,2-3,6-8H2
InChIKeyIATZIIQLXVHVQD-UHFFFAOYSA-N
XLogP3.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.62
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 51680982
2-(2-chloro-6-fluorophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119493667
2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 155494157
2-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746530
2-(2-chloro-6-fluorophenyl)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 39807762
2-(2-chloro-6-fluorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]ethanone
CID 90505258
1-(4-aminopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone;hydrochloride
CID 119376793
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124761260
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 124981202
1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 114960452
2-(2-chloro-6-fluorophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61411008
1-[4-(1-chloroethyl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 106838886

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone?
The IUPAC name of 1-(3-bromopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone (CID 80660364) is 1-(3-bromopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone.
What is the SMILES notation for 1-(3-bromopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone?
The canonical SMILES for 1-(3-bromopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone is O=C(Cc1c(F)cccc1Cl)N1CCCC(Br)C1.
What is the InChIKey of 1-(3-bromopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone?
The InChIKey is IATZIIQLXVHVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClFNO/c14-9-3-2-6-17(8-9)13(18)7-10-11(15)4-1-5-12(10)16/h1,4-5,9H,2-3,6-8H2.
What are the key properties of 1-(3-bromopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone?
1-(3-bromopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone has a molecular weight of 334.62 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone is sourced from PubChem (CID 80660364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).