(3-bromo-5-fluorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone

C13H16BrFN2O — CID 79507160

IUPAC(3-bromo-5-fluorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
SMILESCC1(C)CN(C(=O)c2cc(F)cc(Br)c2)CCN1
InChIInChI=1S/C13H16BrFN2O/c1-13(2)8-17(4-3-16-13)12(18)9-5-10(14)7-11(15)6-9/h5-7,16H,3-4,8H2,1-2H3
InChIKeyJJDAKVLLQXRAHT-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.41
Rot. Bonds1

About (3-bromo-5-fluorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone

(3-bromo-5-fluorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone (PubChem CID 79507160) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is (3-bromo-5-fluorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-5-fluorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
PubChem CID79507160
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name(3-bromo-5-fluorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
SMILESCC1(C)CN(C(=O)c2cc(F)cc(Br)c2)CCN1
InChIInChI=1S/C13H16BrFN2O/c1-13(2)8-17(4-3-16-13)12(18)9-5-10(14)7-11(15)6-9/h5-7,16H,3-4,8H2,1-2H3
InChIKeyJJDAKVLLQXRAHT-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

Analyze (3-bromo-5-fluorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-bromothiophen-3-yl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 103722220
(3-bromo-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576853
(4-bromo-3-methylphenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 112706000
1-(3-bromo-5-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258893
(3,3-dimethylpiperazin-1-yl)-(4-methylphenyl)methanone
CID 79015249
(3,4-dichlorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 79015493
(3-bromo-5-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107405959
(3,3-dimethylpiperazin-1-yl)-(5-iodothiophen-3-yl)methanone
CID 79506771
(3,3-dimethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 79014932
(3,3-dimethylpiperazin-1-yl)-(3-iodophenyl)methanone
CID 79505899
(3-bromo-5-fluorophenyl)-(4-chloropiperidin-1-yl)methanone
CID 63390803
(3,3-dimethylpiperazin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 79014930

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-fluorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (3-bromo-5-fluorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone (CID 79507160) is (3-bromo-5-fluorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-bromo-5-fluorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (3-bromo-5-fluorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone is CC1(C)CN(C(=O)c2cc(F)cc(Br)c2)CCN1.
What is the InChIKey of (3-bromo-5-fluorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone?
The InChIKey is JJDAKVLLQXRAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-13(2)8-17(4-3-16-13)12(18)9-5-10(14)7-11(15)6-9/h5-7,16H,3-4,8H2,1-2H3.
What are the key properties of (3-bromo-5-fluorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone?
(3-bromo-5-fluorophenyl)-(3,3-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 (3-bromo-5-fluorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 79507160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).