(4-bromo-3-methylpiperidin-1-yl)-(2,3-dichlorophenyl)methanone

C13H14BrCl2NO — CID 114683388

IUPAC(4-bromo-3-methylpiperidin-1-yl)-(2,3-dichlorophenyl)methanone
SMILESCC1CN(C(=O)c2cccc(Cl)c2Cl)CCC1Br
InChIInChI=1S/C13H14BrCl2NO/c1-8-7-17(6-5-10(8)14)13(18)9-3-2-4-11(15)12(9)16/h2-4,8,10H,5-7H2,1H3
InChIKeyIPPPSZYCVACXLX-UHFFFAOYSA-N
MW351.07 g/mol
LogP4.24
Rot. Bonds1

About (4-bromo-3-methylpiperidin-1-yl)-(2,3-dichlorophenyl)methanone

(4-bromo-3-methylpiperidin-1-yl)-(2,3-dichlorophenyl)methanone (PubChem CID 114683388) has the molecular formula C13H14BrCl2NO and a molecular weight of 351.07 g/mol. Its IUPAC name is (4-bromo-3-methylpiperidin-1-yl)-(2,3-dichlorophenyl)methanone.

Molecular Properties

Compound Name(4-bromo-3-methylpiperidin-1-yl)-(2,3-dichlorophenyl)methanone
PubChem CID114683388
Molecular FormulaC13H14BrCl2NO
Molecular Weight351.07 g/mol
Exact Mass348.96
IUPAC Name(4-bromo-3-methylpiperidin-1-yl)-(2,3-dichlorophenyl)methanone
SMILESCC1CN(C(=O)c2cccc(Cl)c2Cl)CCC1Br
InChIInChI=1S/C13H14BrCl2NO/c1-8-7-17(6-5-10(8)14)13(18)9-3-2-4-11(15)12(9)16/h2-4,8,10H,5-7H2,1H3
InChIKeyIPPPSZYCVACXLX-UHFFFAOYSA-N
XLogP4.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.07
LogP ≤ 54.24
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

(3-bromopiperidin-1-yl)-(2,3-dichlorophenyl)methanone
CID 80659980
(2,3-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65449557
methyl 1-(2,3-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 113226241
(2-bromo-4-chlorophenyl)-(4-bromo-3-methylpiperidin-1-yl)methanone
CID 107994318
(2-chloro-3-fluorophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114680247
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,3-dichlorophenyl)methanone;hydrochloride
CID 119634833
(3-chloro-2-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115874305
(2,3-dichlorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204735
2-[4-(2,3-dichlorobenzoyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120974959
(4-bromo-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone
CID 114683315
[3-(aminomethyl)piperidin-1-yl]-(2,3-dichlorophenyl)methanone;hydrochloride
CID 119464789
(4-amino-3-methylpiperidin-1-yl)-(3-chloro-2-fluorophenyl)methanone
CID 81266324

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylpiperidin-1-yl)-(2,3-dichlorophenyl)methanone?
The IUPAC name of (4-bromo-3-methylpiperidin-1-yl)-(2,3-dichlorophenyl)methanone (CID 114683388) is (4-bromo-3-methylpiperidin-1-yl)-(2,3-dichlorophenyl)methanone.
What is the SMILES notation for (4-bromo-3-methylpiperidin-1-yl)-(2,3-dichlorophenyl)methanone?
The canonical SMILES for (4-bromo-3-methylpiperidin-1-yl)-(2,3-dichlorophenyl)methanone is CC1CN(C(=O)c2cccc(Cl)c2Cl)CCC1Br.
What is the InChIKey of (4-bromo-3-methylpiperidin-1-yl)-(2,3-dichlorophenyl)methanone?
The InChIKey is IPPPSZYCVACXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrCl2NO/c1-8-7-17(6-5-10(8)14)13(18)9-3-2-4-11(15)12(9)16/h2-4,8,10H,5-7H2,1H3.
What are the key properties of (4-bromo-3-methylpiperidin-1-yl)-(2,3-dichlorophenyl)methanone?
(4-bromo-3-methylpiperidin-1-yl)-(2,3-dichlorophenyl)methanone has a molecular weight of 351.07 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylpiperidin-1-yl)-(2,3-dichlorophenyl)methanone is sourced from PubChem (CID 114683388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).