(2-bromo-4-chlorophenyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone

C14H16BrCl2NO — CID 107993644

IUPAC(2-bromo-4-chlorophenyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1Br)N1CCCC(CCCl)C1
InChIInChI=1S/C14H16BrCl2NO/c15-13-8-11(17)3-4-12(13)14(19)18-7-1-2-10(9-18)5-6-16/h3-4,8,10H,1-2,5-7,9H2
InChIKeyDSRRJJMCJGHOTK-UHFFFAOYSA-N
MW365.10 g/mol
LogP4.58
Rot. Bonds3

About (2-bromo-4-chlorophenyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone

(2-bromo-4-chlorophenyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone (PubChem CID 107993644) has the molecular formula C14H16BrCl2NO and a molecular weight of 365.10 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone
PubChem CID107993644
Molecular FormulaC14H16BrCl2NO
Molecular Weight365.10 g/mol
Exact Mass362.98
IUPAC Name(2-bromo-4-chlorophenyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1Br)N1CCCC(CCCl)C1
InChIInChI=1S/C14H16BrCl2NO/c15-13-8-11(17)3-4-12(13)14(19)18-7-1-2-10(9-18)5-6-16/h3-4,8,10H,1-2,5-7,9H2
InChIKeyDSRRJJMCJGHOTK-UHFFFAOYSA-N
XLogP4.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.10
LogP ≤ 54.58
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-bromo-4-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103765515
[3-(2-chloroethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone
CID 114018695
[3-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
CID 120727640
(2,4-dichlorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 55209548
[3-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 55186874
[3-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 80668613
(2,5-dichlorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62371472
(3-aminoazetidin-1-yl)-(2-bromo-4-chlorophenyl)methanone
CID 107990480
(2-amino-5-chlorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107209681
(5-chloro-2-fluorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62372699
(2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone
CID 107988267
(2-bromo-4-chlorophenyl)-(4-bromo-3-methylpiperidin-1-yl)methanone
CID 107994318

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-bromo-4-chlorophenyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone (CID 107993644) is (2-bromo-4-chlorophenyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-4-chlorophenyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-bromo-4-chlorophenyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone is O=C(c1ccc(Cl)cc1Br)N1CCCC(CCCl)C1.
What is the InChIKey of (2-bromo-4-chlorophenyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone?
The InChIKey is DSRRJJMCJGHOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrCl2NO/c15-13-8-11(17)3-4-12(13)14(19)18-7-1-2-10(9-18)5-6-16/h3-4,8,10H,1-2,5-7,9H2.
What are the key properties of (2-bromo-4-chlorophenyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone?
(2-bromo-4-chlorophenyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone has a molecular weight of 365.10 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 107993644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).