(3-bromo-4-chlorophenyl)-(4-chloropiperidin-1-yl)methanone

C12H12BrCl2NO — CID 107993546

IUPAC(3-bromo-4-chlorophenyl)-(4-chloropiperidin-1-yl)methanone
SMILESO=C(c1ccc(Cl)c(Br)c1)N1CCC(Cl)CC1
InChIInChI=1S/C12H12BrCl2NO/c13-10-7-8(1-2-11(10)15)12(17)16-5-3-9(14)4-6-16/h1-2,7,9H,3-6H2
InChIKeyHISLALUFYXVEHH-UHFFFAOYSA-N
MW337.04 g/mol
LogP3.95
Rot. Bonds1

About (3-bromo-4-chlorophenyl)-(4-chloropiperidin-1-yl)methanone

(3-bromo-4-chlorophenyl)-(4-chloropiperidin-1-yl)methanone (PubChem CID 107993546) has the molecular formula C12H12BrCl2NO and a molecular weight of 337.04 g/mol. Its IUPAC name is (3-bromo-4-chlorophenyl)-(4-chloropiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-chlorophenyl)-(4-chloropiperidin-1-yl)methanone
PubChem CID107993546
Molecular FormulaC12H12BrCl2NO
Molecular Weight337.04 g/mol
Exact Mass334.95
IUPAC Name(3-bromo-4-chlorophenyl)-(4-chloropiperidin-1-yl)methanone
SMILESO=C(c1ccc(Cl)c(Br)c1)N1CCC(Cl)CC1
InChIInChI=1S/C12H12BrCl2NO/c13-10-7-8(1-2-11(10)15)12(17)16-5-3-9(14)4-6-16/h1-2,7,9H,3-6H2
InChIKeyHISLALUFYXVEHH-UHFFFAOYSA-N
XLogP3.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.04
LogP ≤ 53.95
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

(E)-3-(4-bromophenyl)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 73330414
1-(5-Bromo-2-chlorobenzoyl)pyrrolidine
CID 977888
(4-Bromophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325390
[1-(3-Bromobenzoyl)piperidin-4-yl]-(4-chlorophenyl)methanone
CID 162663855
(4-Chlorophenyl)-1-piperidinylmethanone
CID 225467
2-(4-Bromophenyl)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]ethanone
CID 73330422
4-bromo-3-chloro-N,N-dimethylbenzamide
CID 80979901
1-(3-Bromobenzoyl)piperidine
CID 787098
4-(4-Bromophenyl)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]butan-1-one
CID 73330405
3-bromo-2-chloro-N,N-dimethylbenzamide
CID 103993799
3-bromo-4-chloro-N-methylbenzamide
CID 57878051
2-[1-(3-Bromo-2-chlorobenzoyl)piperidin-4-yl]acetonitrile
CID 86786795

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-chlorophenyl)-(4-chloropiperidin-1-yl)methanone?
The IUPAC name of (3-bromo-4-chlorophenyl)-(4-chloropiperidin-1-yl)methanone (CID 107993546) is (3-bromo-4-chlorophenyl)-(4-chloropiperidin-1-yl)methanone.
What is the SMILES notation for (3-bromo-4-chlorophenyl)-(4-chloropiperidin-1-yl)methanone?
The canonical SMILES for (3-bromo-4-chlorophenyl)-(4-chloropiperidin-1-yl)methanone is O=C(c1ccc(Cl)c(Br)c1)N1CCC(Cl)CC1.
What is the InChIKey of (3-bromo-4-chlorophenyl)-(4-chloropiperidin-1-yl)methanone?
The InChIKey is HISLALUFYXVEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2NO/c13-10-7-8(1-2-11(10)15)12(17)16-5-3-9(14)4-6-16/h1-2,7,9H,3-6H2.
What are the key properties of (3-bromo-4-chlorophenyl)-(4-chloropiperidin-1-yl)methanone?
(3-bromo-4-chlorophenyl)-(4-chloropiperidin-1-yl)methanone has a molecular weight of 337.04 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-chlorophenyl)-(4-chloropiperidin-1-yl)methanone is sourced from PubChem (CID 107993546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).