(4-bromo-3-methylphenyl)-piperidin-4-ylmethanone

C13H16BrNO — CID 82553719

IUPAC(4-bromo-3-methylphenyl)-piperidin-4-ylmethanone
SMILESCc1cc(C(=O)C2CCNCC2)ccc1Br
InChIInChI=1S/C13H16BrNO/c1-9-8-11(2-3-12(9)14)13(16)10-4-6-15-7-5-10/h2-3,8,10,15H,4-7H2,1H3
InChIKeyVAWMZXUERBGPBK-UHFFFAOYSA-N
MW282.18 g/mol
LogP2.94
Rot. Bonds2

About (4-bromo-3-methylphenyl)-piperidin-4-ylmethanone

(4-bromo-3-methylphenyl)-piperidin-4-ylmethanone (PubChem CID 82553719) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is (4-bromo-3-methylphenyl)-piperidin-4-ylmethanone.

Molecular Properties

Compound Name(4-bromo-3-methylphenyl)-piperidin-4-ylmethanone
PubChem CID82553719
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name(4-bromo-3-methylphenyl)-piperidin-4-ylmethanone
SMILESCc1cc(C(=O)C2CCNCC2)ccc1Br
InChIInChI=1S/C13H16BrNO/c1-9-8-11(2-3-12(9)14)13(16)10-4-6-15-7-5-10/h2-3,8,10,15H,4-7H2,1H3
InChIKeyVAWMZXUERBGPBK-UHFFFAOYSA-N
XLogP2.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-3-methylphenyl)-cyclobutylmethanone
CID 115811405
(4-ethoxy-3-methylphenyl)-piperidin-4-ylmethanone
CID 82295897
2-piperidin-4-ylpropan-2-yl 4-bromo-3-methylbenzoate
CID 155605314
(3-bromo-4-methylphenyl)-cyclopentylmethanone
CID 82122935
(3-fluoro-4-methylphenyl)-pyrrolidin-3-ylmethanone
CID 107129727
(4-hydroxyphenyl)-piperidin-4-ylmethanone;hydrochloride
CID 13180305
1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone
CID 114974638
1-(4-bromo-3-methylphenyl)-2-piperazin-1-ylpropan-1-one
CID 82264459
(4-chloro-3-methylphenyl)-piperidin-3-ylmethanone
CID 82341467
1-(4-bromo-3-methylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82264457
4-bromo-N-(cyclopropylmethyl)-N,3-dimethylbenzamide
CID 115770194
(4-bromo-3,5-dimethylphenyl)-cyclobutylmethanone
CID 114329540

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylphenyl)-piperidin-4-ylmethanone?
The IUPAC name of (4-bromo-3-methylphenyl)-piperidin-4-ylmethanone (CID 82553719) is (4-bromo-3-methylphenyl)-piperidin-4-ylmethanone.
What is the SMILES notation for (4-bromo-3-methylphenyl)-piperidin-4-ylmethanone?
The canonical SMILES for (4-bromo-3-methylphenyl)-piperidin-4-ylmethanone is Cc1cc(C(=O)C2CCNCC2)ccc1Br.
What is the InChIKey of (4-bromo-3-methylphenyl)-piperidin-4-ylmethanone?
The InChIKey is VAWMZXUERBGPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-9-8-11(2-3-12(9)14)13(16)10-4-6-15-7-5-10/h2-3,8,10,15H,4-7H2,1H3.
What are the key properties of (4-bromo-3-methylphenyl)-piperidin-4-ylmethanone?
(4-bromo-3-methylphenyl)-piperidin-4-ylmethanone has a molecular weight of 282.18 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylphenyl)-piperidin-4-ylmethanone is sourced from PubChem (CID 82553719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).