(2-bromo-4-chlorophenyl)-(4-bromo-3-methylpiperidin-1-yl)methanone

C13H14Br2ClNO — CID 107994318

IUPAC(2-bromo-4-chlorophenyl)-(4-bromo-3-methylpiperidin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(Cl)cc2Br)CCC1Br
InChIInChI=1S/C13H14Br2ClNO/c1-8-7-17(5-4-11(8)14)13(18)10-3-2-9(16)6-12(10)15/h2-3,6,8,11H,4-5,7H2,1H3
InChIKeyZARPKZQTHXVXDB-UHFFFAOYSA-N
MW395.52 g/mol
LogP4.35
Rot. Bonds1

About (2-bromo-4-chlorophenyl)-(4-bromo-3-methylpiperidin-1-yl)methanone

(2-bromo-4-chlorophenyl)-(4-bromo-3-methylpiperidin-1-yl)methanone (PubChem CID 107994318) has the molecular formula C13H14Br2ClNO and a molecular weight of 395.52 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl)-(4-bromo-3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl)-(4-bromo-3-methylpiperidin-1-yl)methanone
PubChem CID107994318
Molecular FormulaC13H14Br2ClNO
Molecular Weight395.52 g/mol
Exact Mass392.91
IUPAC Name(2-bromo-4-chlorophenyl)-(4-bromo-3-methylpiperidin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(Cl)cc2Br)CCC1Br
InChIInChI=1S/C13H14Br2ClNO/c1-8-7-17(5-4-11(8)14)13(18)10-3-2-9(16)6-12(10)15/h2-3,6,8,11H,4-5,7H2,1H3
InChIKeyZARPKZQTHXVXDB-UHFFFAOYSA-N
XLogP4.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.35
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-amino-3-methylpiperidin-1-yl)-(2-bromo-4-chlorophenyl)methanone
CID 103807096
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-4-chlorophenyl)methanone;hydrochloride
CID 119592450
(4-bromo-3-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 114683265
(2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone
CID 107988267
(3-aminoazetidin-1-yl)-(2-bromo-4-chlorophenyl)methanone
CID 107990480
(2-bromo-4-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103765515
(4-chloro-3-methylpiperidin-1-yl)-(2,4-dibromophenyl)methanone
CID 107941466
(4-bromo-3-methylpiperidin-1-yl)-(2,3-dichlorophenyl)methanone
CID 114683388
1-(2-bromo-4-chlorobenzoyl)-N'-hydroxypiperidine-4-carboximidamide
CID 107992513
(2-bromo-4-chlorophenyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone
CID 107993644
(2-bromo-4-fluorophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115871773
1-(2-bromo-4-chlorobenzoyl)-3-ethylpiperidin-4-one
CID 107987877

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl)-(4-bromo-3-methylpiperidin-1-yl)methanone?
The IUPAC name of (2-bromo-4-chlorophenyl)-(4-bromo-3-methylpiperidin-1-yl)methanone (CID 107994318) is (2-bromo-4-chlorophenyl)-(4-bromo-3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-bromo-4-chlorophenyl)-(4-bromo-3-methylpiperidin-1-yl)methanone?
The canonical SMILES for (2-bromo-4-chlorophenyl)-(4-bromo-3-methylpiperidin-1-yl)methanone is CC1CN(C(=O)c2ccc(Cl)cc2Br)CCC1Br.
What is the InChIKey of (2-bromo-4-chlorophenyl)-(4-bromo-3-methylpiperidin-1-yl)methanone?
The InChIKey is ZARPKZQTHXVXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2ClNO/c1-8-7-17(5-4-11(8)14)13(18)10-3-2-9(16)6-12(10)15/h2-3,6,8,11H,4-5,7H2,1H3.
What are the key properties of (2-bromo-4-chlorophenyl)-(4-bromo-3-methylpiperidin-1-yl)methanone?
(2-bromo-4-chlorophenyl)-(4-bromo-3-methylpiperidin-1-yl)methanone has a molecular weight of 395.52 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl)-(4-bromo-3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 107994318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).