(2,5-dibromo-4-methylphenyl)-piperidin-3-ylmethanone

C13H15Br2NO — CID 81473911

IUPAC(2,5-dibromo-4-methylphenyl)-piperidin-3-ylmethanone
SMILESCc1cc(Br)c(C(=O)C2CCCNC2)cc1Br
InChIInChI=1S/C13H15Br2NO/c1-8-5-12(15)10(6-11(8)14)13(17)9-3-2-4-16-7-9/h5-6,9,16H,2-4,7H2,1H3
InChIKeyFVHIOGQDRJKUBY-UHFFFAOYSA-N
MW361.08 g/mol
LogP3.70
Rot. Bonds2

About (2,5-dibromo-4-methylphenyl)-piperidin-3-ylmethanone

(2,5-dibromo-4-methylphenyl)-piperidin-3-ylmethanone (PubChem CID 81473911) has the molecular formula C13H15Br2NO and a molecular weight of 361.08 g/mol. Its IUPAC name is (2,5-dibromo-4-methylphenyl)-piperidin-3-ylmethanone.

Molecular Properties

Compound Name(2,5-dibromo-4-methylphenyl)-piperidin-3-ylmethanone
PubChem CID81473911
Molecular FormulaC13H15Br2NO
Molecular Weight361.08 g/mol
Exact Mass358.95
IUPAC Name(2,5-dibromo-4-methylphenyl)-piperidin-3-ylmethanone
SMILESCc1cc(Br)c(C(=O)C2CCCNC2)cc1Br
InChIInChI=1S/C13H15Br2NO/c1-8-5-12(15)10(6-11(8)14)13(17)9-3-2-4-16-7-9/h5-6,9,16H,2-4,7H2,1H3
InChIKeyFVHIOGQDRJKUBY-UHFFFAOYSA-N
XLogP3.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.08
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-chloro-2-methylphenyl)-piperidin-3-ylmethanone;hydrochloride
CID 154891669
piperidin-3-yl-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 82494175
(4-ethoxy-2-methylphenyl)-piperidin-3-ylmethanone
CID 82553697
(3-bromo-2-fluorophenyl)-piperidin-3-ylmethanone
CID 106647090
pyrrolidin-3-yl-(2,4,5-trimethylphenyl)methanone
CID 116568229
(2,5-dimethylphenyl)-pyrrolidin-3-ylmethanone
CID 116568434
(2,5-dibromo-4-methylphenyl)-(2-methylcyclopentyl)methanone
CID 107176655
(3S)-N-(2-bromo-5-chloro-4-methylphenyl)piperidine-3-carboxamide
CID 104723644
(4-chloro-3-methylphenyl)-piperidin-3-ylmethanone
CID 82341467
(3-bromo-4-fluorophenyl)-piperidin-3-ylmethanone
CID 79736726
(3S)-N-(4-bromo-2,6-dimethylphenyl)piperidine-3-carboxamide
CID 28562759
(4-bromo-1H-indol-3-yl)-piperidin-3-ylmethanone
CID 115351659

Frequently Asked Questions

What is the IUPAC name of (2,5-dibromo-4-methylphenyl)-piperidin-3-ylmethanone?
The IUPAC name of (2,5-dibromo-4-methylphenyl)-piperidin-3-ylmethanone (CID 81473911) is (2,5-dibromo-4-methylphenyl)-piperidin-3-ylmethanone.
What is the SMILES notation for (2,5-dibromo-4-methylphenyl)-piperidin-3-ylmethanone?
The canonical SMILES for (2,5-dibromo-4-methylphenyl)-piperidin-3-ylmethanone is Cc1cc(Br)c(C(=O)C2CCCNC2)cc1Br.
What is the InChIKey of (2,5-dibromo-4-methylphenyl)-piperidin-3-ylmethanone?
The InChIKey is FVHIOGQDRJKUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO/c1-8-5-12(15)10(6-11(8)14)13(17)9-3-2-4-16-7-9/h5-6,9,16H,2-4,7H2,1H3.
What are the key properties of (2,5-dibromo-4-methylphenyl)-piperidin-3-ylmethanone?
(2,5-dibromo-4-methylphenyl)-piperidin-3-ylmethanone has a molecular weight of 361.08 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dibromo-4-methylphenyl)-piperidin-3-ylmethanone is sourced from PubChem (CID 81473911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).