(4-bromopiperidin-1-yl)-(3-chloro-5-methylphenyl)methanone

C13H15BrClNO — CID 81324253

IUPAC(4-bromopiperidin-1-yl)-(3-chloro-5-methylphenyl)methanone
SMILESCc1cc(Cl)cc(C(=O)N2CCC(Br)CC2)c1
InChIInChI=1S/C13H15BrClNO/c1-9-6-10(8-12(15)7-9)13(17)16-4-2-11(14)3-5-16/h6-8,11H,2-5H2,1H3
InChIKeyORTOKOBKEPYNES-UHFFFAOYSA-N
MW316.63 g/mol
LogP3.65
Rot. Bonds1

About (4-bromopiperidin-1-yl)-(3-chloro-5-methylphenyl)methanone

(4-bromopiperidin-1-yl)-(3-chloro-5-methylphenyl)methanone (PubChem CID 81324253) has the molecular formula C13H15BrClNO and a molecular weight of 316.63 g/mol. Its IUPAC name is (4-bromopiperidin-1-yl)-(3-chloro-5-methylphenyl)methanone.

Molecular Properties

Compound Name(4-bromopiperidin-1-yl)-(3-chloro-5-methylphenyl)methanone
PubChem CID81324253
Molecular FormulaC13H15BrClNO
Molecular Weight316.63 g/mol
Exact Mass315.00
IUPAC Name(4-bromopiperidin-1-yl)-(3-chloro-5-methylphenyl)methanone
SMILESCc1cc(Cl)cc(C(=O)N2CCC(Br)CC2)c1
InChIInChI=1S/C13H15BrClNO/c1-9-6-10(8-12(15)7-9)13(17)16-4-2-11(14)3-5-16/h6-8,11H,2-5H2,1H3
InChIKeyORTOKOBKEPYNES-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
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-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 81323048
[4-(2-bromoethyl)piperazin-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 81324659
[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 81316588
1-(3-chloro-5-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 120528177
(3-bromo-5-chlorophenyl)-(4-chloropiperidin-1-yl)methanone
CID 107940961
(3-bromo-5-chlorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 110407354
(3-chloro-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 81323896
(3-chloro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406073
(3,5-dimethylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 21025498
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 110495911
(3-chloro-5-methylphenyl)-[(3R)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 124592867
1-(3-chloro-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 81322982

Frequently Asked Questions

What is the IUPAC name of (4-bromopiperidin-1-yl)-(3-chloro-5-methylphenyl)methanone?
The IUPAC name of (4-bromopiperidin-1-yl)-(3-chloro-5-methylphenyl)methanone (CID 81324253) is (4-bromopiperidin-1-yl)-(3-chloro-5-methylphenyl)methanone.
What is the SMILES notation for (4-bromopiperidin-1-yl)-(3-chloro-5-methylphenyl)methanone?
The canonical SMILES for (4-bromopiperidin-1-yl)-(3-chloro-5-methylphenyl)methanone is Cc1cc(Cl)cc(C(=O)N2CCC(Br)CC2)c1.
What is the InChIKey of (4-bromopiperidin-1-yl)-(3-chloro-5-methylphenyl)methanone?
The InChIKey is ORTOKOBKEPYNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO/c1-9-6-10(8-12(15)7-9)13(17)16-4-2-11(14)3-5-16/h6-8,11H,2-5H2,1H3.
What are the key properties of (4-bromopiperidin-1-yl)-(3-chloro-5-methylphenyl)methanone?
(4-bromopiperidin-1-yl)-(3-chloro-5-methylphenyl)methanone has a molecular weight of 316.63 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromopiperidin-1-yl)-(3-chloro-5-methylphenyl)methanone is sourced from PubChem (CID 81324253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).