[2-(bromomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone

C14H17BrClNO — CID 80659471

IUPAC[2-(bromomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCCC2CBr)cc1Cl
InChIInChI=1S/C14H17BrClNO/c1-10-5-6-11(8-13(10)16)14(18)17-7-3-2-4-12(17)9-15/h5-6,8,12H,2-4,7,9H2,1H3
InChIKeyPFZSIOJEEPQLSP-UHFFFAOYSA-N
MW330.65 g/mol
LogP4.04
Rot. Bonds2

About [2-(bromomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone

[2-(bromomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone (PubChem CID 80659471) has the molecular formula C14H17BrClNO and a molecular weight of 330.65 g/mol. Its IUPAC name is [2-(bromomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
PubChem CID80659471
Molecular FormulaC14H17BrClNO
Molecular Weight330.65 g/mol
Exact Mass329.02
IUPAC Name[2-(bromomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCCC2CBr)cc1Cl
InChIInChI=1S/C14H17BrClNO/c1-10-5-6-11(8-13(10)16)14(18)17-7-3-2-4-12(17)9-15/h5-6,8,12H,2-4,7,9H2,1H3
InChIKeyPFZSIOJEEPQLSP-UHFFFAOYSA-N
XLogP4.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.65
LogP ≤ 54.04
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

(4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 116639514
(4-chloro-3-methylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351034
(3,4-dichlorophenyl)-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 898025
[2-(bromomethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 116639624
[2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 116639616
1-(3-chloro-4-methylbenzoyl)-N'-hydroxypiperidine-2-carboximidamide
CID 77041974
[(2R)-2-(aminomethyl)piperidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 124576129
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80658369
(3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639169
(3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone
CID 114020454
[2-(bromomethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 80659559
[2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 116639245

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone?
The IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone (CID 80659471) is [2-(bromomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCCCC2CBr)cc1Cl.
What is the InChIKey of [2-(bromomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone?
The InChIKey is PFZSIOJEEPQLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO/c1-10-5-6-11(8-13(10)16)14(18)17-7-3-2-4-12(17)9-15/h5-6,8,12H,2-4,7,9H2,1H3.
What are the key properties of [2-(bromomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone?
[2-(bromomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone has a molecular weight of 330.65 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone is sourced from PubChem (CID 80659471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).