(3-bromo-5-chlorophenyl)-(4-chloropiperidin-1-yl)methanone

C12H12BrCl2NO — CID 107940961

IUPAC(3-bromo-5-chlorophenyl)-(4-chloropiperidin-1-yl)methanone
SMILESO=C(c1cc(Cl)cc(Br)c1)N1CCC(Cl)CC1
InChIInChI=1S/C12H12BrCl2NO/c13-9-5-8(6-11(15)7-9)12(17)16-3-1-10(14)2-4-16/h5-7,10H,1-4H2
InChIKeyRWYVOVQMNMVNKH-UHFFFAOYSA-N
MW337.04 g/mol
LogP3.95
Rot. Bonds1

About (3-bromo-5-chlorophenyl)-(4-chloropiperidin-1-yl)methanone

(3-bromo-5-chlorophenyl)-(4-chloropiperidin-1-yl)methanone (PubChem CID 107940961) has the molecular formula C12H12BrCl2NO and a molecular weight of 337.04 g/mol. Its IUPAC name is (3-bromo-5-chlorophenyl)-(4-chloropiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-5-chlorophenyl)-(4-chloropiperidin-1-yl)methanone
PubChem CID107940961
Molecular FormulaC12H12BrCl2NO
Molecular Weight337.04 g/mol
Exact Mass334.95
IUPAC Name(3-bromo-5-chlorophenyl)-(4-chloropiperidin-1-yl)methanone
SMILESO=C(c1cc(Cl)cc(Br)c1)N1CCC(Cl)CC1
InChIInChI=1S/C12H12BrCl2NO/c13-9-5-8(6-11(15)7-9)12(17)16-3-1-10(14)2-4-16/h5-7,10H,1-4H2
InChIKeyRWYVOVQMNMVNKH-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

(3-bromo-5-chlorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 110407354
(3-bromo-5-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 103827075
2-[1-(3-bromo-5-chlorobenzoyl)piperidin-4-yl]acetic acid
CID 107938177
(3-bromo-5-fluorophenyl)-(4-chloropiperidin-1-yl)methanone
CID 63390803
N-[1-(3-bromo-5-chlorobenzoyl)piperidin-4-yl]acetamide
CID 103826810
(3-bromo-5-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 107952466
(3-bromo-5-chlorophenyl)-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone
CID 103899120
(3-bromo-5-chlorophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 103826985
(3-bromo-5-chlorophenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 107939965
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-bromo-5-chlorophenyl)methanone
CID 103827020
(3-bromo-5-chlorophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 103827056
1-[4-(3-bromo-5-chlorobenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 103826408

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-chlorophenyl)-(4-chloropiperidin-1-yl)methanone?
The IUPAC name of (3-bromo-5-chlorophenyl)-(4-chloropiperidin-1-yl)methanone (CID 107940961) is (3-bromo-5-chlorophenyl)-(4-chloropiperidin-1-yl)methanone.
What is the SMILES notation for (3-bromo-5-chlorophenyl)-(4-chloropiperidin-1-yl)methanone?
The canonical SMILES for (3-bromo-5-chlorophenyl)-(4-chloropiperidin-1-yl)methanone is O=C(c1cc(Cl)cc(Br)c1)N1CCC(Cl)CC1.
What is the InChIKey of (3-bromo-5-chlorophenyl)-(4-chloropiperidin-1-yl)methanone?
The InChIKey is RWYVOVQMNMVNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2NO/c13-9-5-8(6-11(15)7-9)12(17)16-3-1-10(14)2-4-16/h5-7,10H,1-4H2.
What are the key properties of (3-bromo-5-chlorophenyl)-(4-chloropiperidin-1-yl)methanone?
(3-bromo-5-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-5-chlorophenyl)-(4-chloropiperidin-1-yl)methanone is sourced from PubChem (CID 107940961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).