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

C13H16BrFN2O — CID 120570706

IUPAC(4-bromo-2-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
SMILESCC1NCCN(C(=O)c2ccc(Br)cc2F)C1C
InChIInChI=1S/C13H16BrFN2O/c1-8-9(2)17(6-5-16-8)13(18)11-4-3-10(14)7-12(11)15/h3-4,7-9,16H,5-6H2,1-2H3
InChIKeyRBWQANKLNKHLCO-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.41
Rot. Bonds1

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

(4-bromo-2-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone (PubChem CID 120570706) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
PubChem CID120570706
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name(4-bromo-2-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
SMILESCC1NCCN(C(=O)c2ccc(Br)cc2F)C1C
InChIInChI=1S/C13H16BrFN2O/c1-8-9(2)17(6-5-16-8)13(18)11-4-3-10(14)7-12(11)15/h3-4,7-9,16H,5-6H2,1-2H3
InChIKeyRBWQANKLNKHLCO-UHFFFAOYSA-N
XLogP2.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,4-difluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120570274
(4-bromo-2-fluorophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705543
(2,4-difluoro-5-methylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571461
(2-chloro-4-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120573234
(2,3-dimethylpiperazin-1-yl)-(4-fluoro-2-iodophenyl)methanone
CID 120569604
(4-bromo-2-fluorophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone
CID 113238113
(2,3-dimethylpiperazin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 120573034
(3,4-difluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571214
(2-bromo-4-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120569450
(2,5-dimethylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572277
[1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120572919
1-[1-(4-bromo-2-fluorobenzoyl)piperidin-2-yl]propan-2-one
CID 79549165

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (4-bromo-2-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone (CID 120570706) is (4-bromo-2-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-bromo-2-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (4-bromo-2-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone is CC1NCCN(C(=O)c2ccc(Br)cc2F)C1C.
What is the InChIKey of (4-bromo-2-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone?
The InChIKey is RBWQANKLNKHLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-8-9(2)17(6-5-16-8)13(18)11-4-3-10(14)7-12(11)15/h3-4,7-9,16H,5-6H2,1-2H3.
What are the key properties of (4-bromo-2-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone?
(4-bromo-2-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone has a molecular weight of 315.19 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 120570706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).