(2-bromo-5-fluorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone

C15H21BrFN3O — CID 60698518

IUPAC(2-bromo-5-fluorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
SMILESCN(C)CCN1CCN(C(=O)c2cc(F)ccc2Br)CC1
InChIInChI=1S/C15H21BrFN3O/c1-18(2)5-6-19-7-9-20(10-8-19)15(21)13-11-12(17)3-4-14(13)16/h3-4,11H,5-10H2,1-2H3
InChIKeyKVCMZLFVOCRXBU-UHFFFAOYSA-N
MW358.26 g/mol
LogP1.91
Rot. Bonds4

About (2-bromo-5-fluorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone

(2-bromo-5-fluorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (PubChem CID 60698518) has the molecular formula C15H21BrFN3O and a molecular weight of 358.26 g/mol. Its IUPAC name is (2-bromo-5-fluorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-fluorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
PubChem CID60698518
Molecular FormulaC15H21BrFN3O
Molecular Weight358.26 g/mol
Exact Mass357.09
IUPAC Name(2-bromo-5-fluorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
SMILESCN(C)CCN1CCN(C(=O)c2cc(F)ccc2Br)CC1
InChIInChI=1S/C15H21BrFN3O/c1-18(2)5-6-19-7-9-20(10-8-19)15(21)13-11-12(17)3-4-14(13)16/h3-4,11H,5-10H2,1-2H3
InChIKeyKVCMZLFVOCRXBU-UHFFFAOYSA-N
XLogP1.91
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-bromo-5-fluorobenzoyl)piperazin-1-yl]ethanone
CID 24692676
(2-bromo-5-fluorophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 43430553
(4-bromo-2-hydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 62890375
(2-bromo-5-fluorophenyl)-pyrrolidin-1-ylmethanone
CID 24709222
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 80710685
(2-bromo-5-fluorophenyl)-piperidin-1-ylmethanone
CID 24691759
(3-amino-4-bromophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 62884852
(2-bromofuran-3-yl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 106853905
[4-(2-aminoethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63049798
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 104916616
(2-bromo-5-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248375
(2,3-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 114344314

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-fluorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The IUPAC name of (2-bromo-5-fluorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (CID 60698518) is (2-bromo-5-fluorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-fluorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-fluorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is CN(C)CCN1CCN(C(=O)c2cc(F)ccc2Br)CC1.
What is the InChIKey of (2-bromo-5-fluorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The InChIKey is KVCMZLFVOCRXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN3O/c1-18(2)5-6-19-7-9-20(10-8-19)15(21)13-11-12(17)3-4-14(13)16/h3-4,11H,5-10H2,1-2H3.
What are the key properties of (2-bromo-5-fluorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
(2-bromo-5-fluorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone has a molecular weight of 358.26 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-fluorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 60698518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).