(2-bromo-5-fluorophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone

C14H18BrFN2O — CID 55216223

IUPAC(2-bromo-5-fluorophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(F)ccc2Br)CC1C
InChIInChI=1S/C14H18BrFN2O/c1-3-17-6-7-18(9-10(17)2)14(19)12-8-11(16)4-5-13(12)15/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyOCICNBJKIIWDDC-UHFFFAOYSA-N
MW329.21 g/mol
LogP2.75
Rot. Bonds2

About (2-bromo-5-fluorophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone

(2-bromo-5-fluorophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone (PubChem CID 55216223) has the molecular formula C14H18BrFN2O and a molecular weight of 329.21 g/mol. Its IUPAC name is (2-bromo-5-fluorophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-fluorophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
PubChem CID55216223
Molecular FormulaC14H18BrFN2O
Molecular Weight329.21 g/mol
Exact Mass328.06
IUPAC Name(2-bromo-5-fluorophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(F)ccc2Br)CC1C
InChIInChI=1S/C14H18BrFN2O/c1-3-17-6-7-18(9-10(17)2)14(19)12-8-11(16)4-5-13(12)15/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyOCICNBJKIIWDDC-UHFFFAOYSA-N
XLogP2.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-ethyl-3-methylpiperazin-1-yl)-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299105
(2-bromo-5-methoxyphenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 63621547
(2,4-dibromophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 113345359
1-[4-(2-bromo-5-fluorobenzoyl)piperazin-1-yl]ethanone
CID 24692676
(2-bromo-5-fluorophenyl)-pyrrolidin-1-ylmethanone
CID 24709222
(2-bromo-5-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81483550
(4-ethyl-3-methylpiperazin-1-yl)-(2-fluoro-6-hydroxyphenyl)methanone
CID 104918307
(4-ethyl-3-methylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 63620718
(4-ethyl-3-methylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone
CID 115764496
(2-bromo-5-fluorophenyl)-piperidin-1-ylmethanone
CID 24691759
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-fluorophenyl)methanone
CID 43407318
(2-amino-5-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 55217325

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-fluorophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone?
The IUPAC name of (2-bromo-5-fluorophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone (CID 55216223) is (2-bromo-5-fluorophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-fluorophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-fluorophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cc(F)ccc2Br)CC1C.
What is the InChIKey of (2-bromo-5-fluorophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone?
The InChIKey is OCICNBJKIIWDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O/c1-3-17-6-7-18(9-10(17)2)14(19)12-8-11(16)4-5-13(12)15/h4-5,8,10H,3,6-7,9H2,1-2H3.
What are the key properties of (2-bromo-5-fluorophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone?
(2-bromo-5-fluorophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone has a molecular weight of 329.21 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-fluorophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 55216223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).