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

C14H16Br2ClNO — CID 80669190

IUPAC(4-bromo-2-chlorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1Cl)N1CCCC(CCBr)C1
InChIInChI=1S/C14H16Br2ClNO/c15-6-5-10-2-1-7-18(9-10)14(19)12-4-3-11(16)8-13(12)17/h3-4,8,10H,1-2,5-7,9H2
InChIKeySQPVJWDTLOLKTP-UHFFFAOYSA-N
MW409.55 g/mol
LogP4.74
Rot. Bonds3

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

(4-bromo-2-chlorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone (PubChem CID 80669190) has the molecular formula C14H16Br2ClNO and a molecular weight of 409.55 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone
PubChem CID80669190
Molecular FormulaC14H16Br2ClNO
Molecular Weight409.55 g/mol
Exact Mass406.93
IUPAC Name(4-bromo-2-chlorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1Cl)N1CCCC(CCBr)C1
InChIInChI=1S/C14H16Br2ClNO/c15-6-5-10-2-1-7-18(9-10)14(19)12-4-3-11(16)8-13(12)17/h3-4,8,10H,1-2,5-7,9H2
InChIKeySQPVJWDTLOLKTP-UHFFFAOYSA-N
XLogP4.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 54.74
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-(aminomethyl)piperidin-1-yl]-(4-bromo-2-chlorophenyl)methanone;hydrochloride
CID 119465115
(3-aminopyrrolidin-1-yl)-(4-bromo-2-chlorophenyl)methanone
CID 62068423
[3-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 80668613
(2,4-dichlorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 55209548
[3-(2-bromoethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022950
(4-bromo-2-sulfanylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107229127
1-(4-bromo-2-chlorobenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 77041998
(3-aminopiperidin-1-yl)-(5-bromo-2-chlorophenyl)methanone;hydrochloride
CID 119380739
[3-(2-bromoethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299572
(4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone
CID 80668874
(5-bromo-2-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 113268886
(2-bromo-4-chlorophenyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone
CID 107993644

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone?
The IUPAC name of (4-bromo-2-chlorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone (CID 80669190) is (4-bromo-2-chlorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-2-chlorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-bromo-2-chlorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone is O=C(c1ccc(Br)cc1Cl)N1CCCC(CCBr)C1.
What is the InChIKey of (4-bromo-2-chlorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone?
The InChIKey is SQPVJWDTLOLKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2ClNO/c15-6-5-10-2-1-7-18(9-10)14(19)12-4-3-11(16)8-13(12)17/h3-4,8,10H,1-2,5-7,9H2.
What are the key properties of (4-bromo-2-chlorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone?
(4-bromo-2-chlorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone has a molecular weight of 409.55 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 80669190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).