(5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone

C13H15BrClNO — CID 65309510

IUPAC(5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone
SMILESCc1ccc(Br)cc1C(=O)N1CCC(Cl)CC1
InChIInChI=1S/C13H15BrClNO/c1-9-2-3-10(14)8-12(9)13(17)16-6-4-11(15)5-7-16/h2-3,8,11H,4-7H2,1H3
InChIKeyGLKJCEVDCVAZDE-UHFFFAOYSA-N
MW316.63 g/mol
LogP3.60
Rot. Bonds1

About (5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone

(5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone (PubChem CID 65309510) has the molecular formula C13H15BrClNO and a molecular weight of 316.63 g/mol. Its IUPAC name is (5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone
PubChem CID65309510
Molecular FormulaC13H15BrClNO
Molecular Weight316.63 g/mol
Exact Mass315.00
IUPAC Name(5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone
SMILESCc1ccc(Br)cc1C(=O)N1CCC(Cl)CC1
InChIInChI=1S/C13H15BrClNO/c1-9-2-3-10(14)8-12(9)13(17)16-6-4-11(15)5-7-16/h2-3,8,11H,4-7H2,1H3
InChIKeyGLKJCEVDCVAZDE-UHFFFAOYSA-N
XLogP3.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.63
LogP ≤ 53.60
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

1-(5-bromo-2-methylbenzoyl)-N,N-dimethylpiperidine-4-carboxamide
CID 65309546
(5-bromo-2-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 65309140
(5-bromo-2-methylphenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115871730
(5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone
CID 80668298
(5-bromo-2-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 65309336
(5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119635913
(5-bromo-2-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 65309799
(5-bromo-2-methylphenyl)-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 65309274
(5-bromo-2-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 65309746
(4-bromo-2-methylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43630038
(5-bromo-2-methylphenyl)-(2-methylpiperidin-1-yl)methanone
CID 65308017
1-[4-(5-bromo-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 65309805

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone?
The IUPAC name of (5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone (CID 65309510) is (5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone.
What is the SMILES notation for (5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone?
The canonical SMILES for (5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone is Cc1ccc(Br)cc1C(=O)N1CCC(Cl)CC1.
What is the InChIKey of (5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone?
The InChIKey is GLKJCEVDCVAZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO/c1-9-2-3-10(14)8-12(9)13(17)16-6-4-11(15)5-7-16/h2-3,8,11H,4-7H2,1H3.
What are the key properties of (5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone?
(5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone has a molecular weight of 316.63 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone is sourced from PubChem (CID 65309510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).