[2-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone

C14H17BrClNO2 — CID 80665142

IUPAC[2-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
SMILESO=C(c1cc(Cl)ccc1O)N1CCCCC1CCBr
InChIInChI=1S/C14H17BrClNO2/c15-7-6-11-3-1-2-8-17(11)14(19)12-9-10(16)4-5-13(12)18/h4-5,9,11,18H,1-3,6-8H2
InChIKeyCSYDXCGTBDFTLW-UHFFFAOYSA-N
MW346.65 g/mol
LogP3.83
Rot. Bonds3

About [2-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone

[2-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone (PubChem CID 80665142) has the molecular formula C14H17BrClNO2 and a molecular weight of 346.65 g/mol. Its IUPAC name is [2-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[2-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
PubChem CID80665142
Molecular FormulaC14H17BrClNO2
Molecular Weight346.65 g/mol
Exact Mass345.01
IUPAC Name[2-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
SMILESO=C(c1cc(Cl)ccc1O)N1CCCCC1CCBr
InChIInChI=1S/C14H17BrClNO2/c15-7-6-11-3-1-2-8-17(11)14(19)12-9-10(16)4-5-13(12)18/h4-5,9,11,18H,1-3,6-8H2
InChIKeyCSYDXCGTBDFTLW-UHFFFAOYSA-N
XLogP3.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.65
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-(2-bromoethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 80665148
[2-(2-bromoethyl)piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone
CID 80666287
(5-chloro-2-hydroxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411311
[2-(2-bromoethyl)piperidin-1-yl]-(2-chlorofuran-3-yl)methanone
CID 106689928
2-[1-(4-chloro-2-hydroxybenzoyl)piperidin-2-yl]acetic acid
CID 61010246
(2,5-dihydroxyphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107722292
[3-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 80668613
3-[1-(5-chloro-2-fluorobenzoyl)piperidin-2-yl]propanoic acid
CID 62217106
[2-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299399
[2-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 80659134
[2-(2-chloroethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 55188177
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-chloro-2-hydroxyphenyl)methanone
CID 43422698

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone?
The IUPAC name of [2-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone (CID 80665142) is [2-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone.
What is the SMILES notation for [2-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone?
The canonical SMILES for [2-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone is O=C(c1cc(Cl)ccc1O)N1CCCCC1CCBr.
What is the InChIKey of [2-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone?
The InChIKey is CSYDXCGTBDFTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO2/c15-7-6-11-3-1-2-8-17(11)14(19)12-9-10(16)4-5-13(12)18/h4-5,9,11,18H,1-3,6-8H2.
What are the key properties of [2-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone?
[2-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone has a molecular weight of 346.65 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone is sourced from PubChem (CID 80665142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).