(2-bromo-6-fluorophenyl)-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone

C13H16BrFN2O — CID 124569718

IUPAC(2-bromo-6-fluorophenyl)-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2c(F)cccc2Br)C[C@H](C)N1
InChIInChI=1S/C13H16BrFN2O/c1-8-6-17(7-9(2)16-8)13(18)12-10(14)4-3-5-11(12)15/h3-5,8-9,16H,6-7H2,1-2H3/t8-,9+
InChIKeyJGCGJVGKKNUWNF-DTORHVGOSA-N
MW315.19 g/mol
LogP2.41
Rot. Bonds1

About (2-bromo-6-fluorophenyl)-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone

(2-bromo-6-fluorophenyl)-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 124569718) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is (2-bromo-6-fluorophenyl)-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-6-fluorophenyl)-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID124569718
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name(2-bromo-6-fluorophenyl)-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2c(F)cccc2Br)C[C@H](C)N1
InChIInChI=1S/C13H16BrFN2O/c1-8-6-17(7-9(2)16-8)13(18)12-10(14)4-3-5-11(12)15/h3-5,8-9,16H,6-7H2,1-2H3/t8-,9+
InChIKeyJGCGJVGKKNUWNF-DTORHVGOSA-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-bromo-6-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564706
(2-bromo-6-fluorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 113265714
(2,3-difluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63872512
1-(2-bromo-6-fluorobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119668
(2-bromo-6-fluorophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172647340
(4-bromo-3-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564258
(2-chloro-3-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564485
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-6-fluorophenyl)methanone
CID 115737432
(2,6-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 898638
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-6-fluorophenyl)methanone;hydrochloride
CID 119592569
(2-bromo-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564487
(2-bromo-6-fluorophenyl)-(3-methoxypiperidin-1-yl)methanone
CID 103733511

Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-fluorophenyl)-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of (2-bromo-6-fluorophenyl)-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone (CID 124569718) is (2-bromo-6-fluorophenyl)-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-bromo-6-fluorophenyl)-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for (2-bromo-6-fluorophenyl)-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)c2c(F)cccc2Br)C[C@H](C)N1.
What is the InChIKey of (2-bromo-6-fluorophenyl)-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is JGCGJVGKKNUWNF-DTORHVGOSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-8-6-17(7-9(2)16-8)13(18)12-10(14)4-3-5-11(12)15/h3-5,8-9,16H,6-7H2,1-2H3/t8-,9+.
What are the key properties of (2-bromo-6-fluorophenyl)-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
(2-bromo-6-fluorophenyl)-[(3S,5R)-3,5-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 (2-bromo-6-fluorophenyl)-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 124569718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).