(3-bromo-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride

C12H15BrClFN2O — CID 119576853

IUPAC(3-bromo-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CN(C(=O)c2cc(F)cc(Br)c2)CCN1.Cl
InChIInChI=1S/C12H14BrFN2O.ClH/c1-8-7-16(3-2-15-8)12(17)9-4-10(13)6-11(14)5-9;/h4-6,8,15H,2-3,7H2,1H3;1H
InChIKeyRJIHBUMUOXALMG-UHFFFAOYSA-N
MW337.62 g/mol
LogP2.44
Rot. Bonds1

About (3-bromo-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride

(3-bromo-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119576853) has the molecular formula C12H15BrClFN2O and a molecular weight of 337.62 g/mol. Its IUPAC name is (3-bromo-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(3-bromo-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119576853
Molecular FormulaC12H15BrClFN2O
Molecular Weight337.62 g/mol
Exact Mass336.00
IUPAC Name(3-bromo-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CN(C(=O)c2cc(F)cc(Br)c2)CCN1.Cl
InChIInChI=1S/C12H14BrFN2O.ClH/c1-8-7-16(3-2-15-8)12(17)9-4-10(13)6-11(14)5-9;/h4-6,8,15H,2-3,7H2,1H3;1H
InChIKeyRJIHBUMUOXALMG-UHFFFAOYSA-N
XLogP2.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.62
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,5-difluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576197
(3-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119580698
(3-bromo-5-fluorophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995836
(3,5-dimethylphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119578061
(6-bromonaphthalen-2-yl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 115353693
[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 176731028
[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methylpiperazin-1-yl)methanone
CID 176731032
(3-aminopyrrolidin-1-yl)-(3-bromo-5-fluorophenyl)methanone
CID 62067197
(3-bromo-5-fluorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 79507160
(3-aminoazetidin-1-yl)-(3-bromo-5-fluorophenyl)methanone
CID 65244996
(3-bromo-5-fluorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999382
(2-bromo-6-fluorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 113265714

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of (3-bromo-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride (CID 119576853) is (3-bromo-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (3-bromo-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for (3-bromo-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride is CC1CN(C(=O)c2cc(F)cc(Br)c2)CCN1.Cl.
What is the InChIKey of (3-bromo-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is RJIHBUMUOXALMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O.ClH/c1-8-7-16(3-2-15-8)12(17)9-4-10(13)6-11(14)5-9;/h4-6,8,15H,2-3,7H2,1H3;1H.
What are the key properties of (3-bromo-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride?
(3-bromo-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 337.62 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119576853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).