(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

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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).