(2-bromo-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride

C13H17BrClFN2O — CID 119564487

IUPAC(2-bromo-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CN(C(=O)c2ccc(F)cc2Br)CC(C)N1.Cl
InChIInChI=1S/C13H16BrFN2O.ClH/c1-8-6-17(7-9(2)16-8)13(18)11-4-3-10(15)5-12(11)14;/h3-5,8-9,16H,6-7H2,1-2H3;1H
InChIKeyQZSMGWXEPWLJPG-UHFFFAOYSA-N
MW351.65 g/mol
LogP2.83
Rot. Bonds1

About (2-bromo-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride

(2-bromo-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119564487) has the molecular formula C13H17BrClFN2O and a molecular weight of 351.65 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119564487
Molecular FormulaC13H17BrClFN2O
Molecular Weight351.65 g/mol
Exact Mass350.02
IUPAC Name(2-bromo-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CN(C(=O)c2ccc(F)cc2Br)CC(C)N1.Cl
InChIInChI=1S/C13H16BrFN2O.ClH/c1-8-6-17(7-9(2)16-8)13(18)11-4-3-10(15)5-12(11)14;/h3-5,8-9,16H,6-7H2,1-2H3;1H
InChIKeyQZSMGWXEPWLJPG-UHFFFAOYSA-N
XLogP2.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.65
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-4-fluorophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79404118
(2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63863883
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromo-4-fluorophenyl)methanone
CID 114042340
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 124590484
(2-bromo-4-fluorophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115871773
(4-bromo-3-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564258
(2-bromo-4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413824
(2-bromo-6-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564706
[4-bromo-2-(trifluoromethyl)phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 107333137
(2-bromo-4-fluorophenyl)-(2-methyl-6-phenylmorpholin-4-yl)methanone
CID 47914309
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]methanone
CID 124590165
(2-bromo-4-fluorophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 43430549

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of (2-bromo-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride (CID 119564487) is (2-bromo-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (2-bromo-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for (2-bromo-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride is CC1CN(C(=O)c2ccc(F)cc2Br)CC(C)N1.Cl.
What is the InChIKey of (2-bromo-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is QZSMGWXEPWLJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O.ClH/c1-8-6-17(7-9(2)16-8)13(18)11-4-3-10(15)5-12(11)14;/h3-5,8-9,16H,6-7H2,1-2H3;1H.
What are the key properties of (2-bromo-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride?
(2-bromo-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 351.65 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119564487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).