2-(3-bromophenoxy)-1-[4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone

C20H21BrClNO3 — CID 99806002

IUPAC2-(3-bromophenoxy)-1-[4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone
SMILESO=C(COc1cccc(Br)c1)N1CCC([C@@H](O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21BrClNO3/c21-16-2-1-3-18(12-16)26-13-19(24)23-10-8-15(9-11-23)20(25)14-4-6-17(22)7-5-14/h1-7,12,15,20,25H,8-11,13H2/t20-/m0/s1
InChIKeyLHSQYXVYWBMGEJ-FQEVSTJZSA-N
MW438.75 g/mol
LogP4.45
Rot. Bonds5

About 2-(3-bromophenoxy)-1-[4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone

2-(3-bromophenoxy)-1-[4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone (PubChem CID 99806002) has the molecular formula C20H21BrClNO3 and a molecular weight of 438.75 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-1-[4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-bromophenoxy)-1-[4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone
PubChem CID99806002
Molecular FormulaC20H21BrClNO3
Molecular Weight438.75 g/mol
Exact Mass437.04
IUPAC Name2-(3-bromophenoxy)-1-[4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone
SMILESO=C(COc1cccc(Br)c1)N1CCC([C@@H](O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21BrClNO3/c21-16-2-1-3-18(12-16)26-13-19(24)23-10-8-15(9-11-23)20(25)14-4-6-17(22)7-5-14/h1-7,12,15,20,25H,8-11,13H2/t20-/m0/s1
InChIKeyLHSQYXVYWBMGEJ-FQEVSTJZSA-N
XLogP4.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.75
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62372711
1-[2-(3-bromophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63031622
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-cyclopentylethanone
CID 111112309
2-(2,6-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 46445731
2-[1-[2-(3-chlorophenoxy)acetyl]piperidin-4-yl]acetic acid
CID 78979812
4-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]pentan-1-one
CID 120562532
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 119519137
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 46100506
1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;oxalic acid
CID 90483833
2-(3-bromophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 9077805
2-ethoxy-1-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 95763117
2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119321789

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-1-[4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-bromophenoxy)-1-[4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone (CID 99806002) is 2-(3-bromophenoxy)-1-[4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-bromophenoxy)-1-[4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-bromophenoxy)-1-[4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone is O=C(COc1cccc(Br)c1)N1CCC([C@@H](O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(3-bromophenoxy)-1-[4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone?
The InChIKey is LHSQYXVYWBMGEJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21BrClNO3/c21-16-2-1-3-18(12-16)26-13-19(24)23-10-8-15(9-11-23)20(25)14-4-6-17(22)7-5-14/h1-7,12,15,20,25H,8-11,13H2/t20-/m0/s1.
What are the key properties of 2-(3-bromophenoxy)-1-[4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone?
2-(3-bromophenoxy)-1-[4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone has a molecular weight of 438.75 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-1-[4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 99806002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).