2-(3-bromo-4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone

C14H18BrFN2O2 — CID 71939675

IUPAC2-(3-bromo-4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)c(Br)c1)N1CCN(CCO)CC1
InChIInChI=1S/C14H18BrFN2O2/c15-12-9-11(1-2-13(12)16)10-14(20)18-5-3-17(4-6-18)7-8-19/h1-2,9,19H,3-8,10H2
InChIKeyYWOIFMYKCNQECB-UHFFFAOYSA-N
MW345.21 g/mol
LogP1.27
Rot. Bonds4

About 2-(3-bromo-4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone

2-(3-bromo-4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone (PubChem CID 71939675) has the molecular formula C14H18BrFN2O2 and a molecular weight of 345.21 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
PubChem CID71939675
Molecular FormulaC14H18BrFN2O2
Molecular Weight345.21 g/mol
Exact Mass344.05
IUPAC Name2-(3-bromo-4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)c(Br)c1)N1CCN(CCO)CC1
InChIInChI=1S/C14H18BrFN2O2/c15-12-9-11(1-2-13(12)16)10-14(20)18-5-3-17(4-6-18)7-8-19/h1-2,9,19H,3-8,10H2
InChIKeyYWOIFMYKCNQECB-UHFFFAOYSA-N
XLogP1.27
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(3-bromo-4-fluorophenyl)acetyl]piperazin-1-yl]-2-cyclopentylethanone
CID 55885637
2-(3-bromo-4-fluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 111434111
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 43416163
4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid
CID 142781841
2-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63309755
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridin-4-ylethanone
CID 43501406
2-(2,4-dichlorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 43390857
(3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 97323823
N-[1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-4-yl]methanesulfonamide
CID 87021342
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 43390899
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(4-sulfanylphenyl)ethanone
CID 107226666
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone (CID 71939675) is 2-(3-bromo-4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone is O=C(Cc1ccc(F)c(Br)c1)N1CCN(CCO)CC1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone?
The InChIKey is YWOIFMYKCNQECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O2/c15-12-9-11(1-2-13(12)16)10-14(20)18-5-3-17(4-6-18)7-8-19/h1-2,9,19H,3-8,10H2.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone?
2-(3-bromo-4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone has a molecular weight of 345.21 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 71939675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).