(3-bromopiperidin-1-yl)-(2,4-dibromophenyl)methanone

C12H12Br3NO — CID 107941058

IUPAC(3-bromopiperidin-1-yl)-(2,4-dibromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1Br)N1CCCC(Br)C1
InChIInChI=1S/C12H12Br3NO/c13-8-3-4-10(11(15)6-8)12(17)16-5-1-2-9(14)7-16/h3-4,6,9H,1-2,5,7H2
InChIKeyCHMCQRLIUBISBX-UHFFFAOYSA-N
MW425.95 g/mol
LogP4.21
Rot. Bonds1

About (3-bromopiperidin-1-yl)-(2,4-dibromophenyl)methanone

(3-bromopiperidin-1-yl)-(2,4-dibromophenyl)methanone (PubChem CID 107941058) has the molecular formula C12H12Br3NO and a molecular weight of 425.95 g/mol. Its IUPAC name is (3-bromopiperidin-1-yl)-(2,4-dibromophenyl)methanone.

Molecular Properties

Compound Name(3-bromopiperidin-1-yl)-(2,4-dibromophenyl)methanone
PubChem CID107941058
Molecular FormulaC12H12Br3NO
Molecular Weight425.95 g/mol
Exact Mass422.85
IUPAC Name(3-bromopiperidin-1-yl)-(2,4-dibromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1Br)N1CCCC(Br)C1
InChIInChI=1S/C12H12Br3NO/c13-8-3-4-10(11(15)6-8)12(17)16-5-1-2-9(14)7-16/h3-4,6,9H,1-2,5,7H2
InChIKeyCHMCQRLIUBISBX-UHFFFAOYSA-N
XLogP4.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.95
LogP ≤ 54.21
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

(2,4-dibromophenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 103882570
(5-bromo-2-chlorophenyl)-(3-bromopyrrolidin-1-yl)methanone
CID 80677503
(4-cyclopentylpiperazin-1-yl)-(2,4-dibromophenyl)methanone
CID 103882393
(2,4-dibromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 103883074
(4-chloro-3-methylpiperidin-1-yl)-(2,4-dibromophenyl)methanone
CID 107941466
[3-(2-chloroethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone
CID 114018695
(2,4-dibromophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 113345204
(4-bromo-2-methylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43630039
1-(2,4-dibromobenzoyl)-N'-hydroxypiperidine-4-carboximidamide
CID 107940588
[4-(aminomethyl)piperidin-1-yl]-(2,4-dibromophenyl)methanone
CID 107939826
(2,4-dibromophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 113345359
(3-bromopiperidin-1-yl)-(2,3-dichlorophenyl)methanone
CID 80659980

Frequently Asked Questions

What is the IUPAC name of (3-bromopiperidin-1-yl)-(2,4-dibromophenyl)methanone?
The IUPAC name of (3-bromopiperidin-1-yl)-(2,4-dibromophenyl)methanone (CID 107941058) is (3-bromopiperidin-1-yl)-(2,4-dibromophenyl)methanone.
What is the SMILES notation for (3-bromopiperidin-1-yl)-(2,4-dibromophenyl)methanone?
The canonical SMILES for (3-bromopiperidin-1-yl)-(2,4-dibromophenyl)methanone is O=C(c1ccc(Br)cc1Br)N1CCCC(Br)C1.
What is the InChIKey of (3-bromopiperidin-1-yl)-(2,4-dibromophenyl)methanone?
The InChIKey is CHMCQRLIUBISBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br3NO/c13-8-3-4-10(11(15)6-8)12(17)16-5-1-2-9(14)7-16/h3-4,6,9H,1-2,5,7H2.
What are the key properties of (3-bromopiperidin-1-yl)-(2,4-dibromophenyl)methanone?
(3-bromopiperidin-1-yl)-(2,4-dibromophenyl)methanone has a molecular weight of 425.95 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromopiperidin-1-yl)-(2,4-dibromophenyl)methanone is sourced from PubChem (CID 107941058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).