1-(4-bromophenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one

C18H16BrFN2O2 — CID 46036215

IUPAC1-(4-bromophenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)N(c2ccc(Br)cc2)CCN1C(=O)c1cccc(F)c1
InChIInChI=1S/C18H16BrFN2O2/c1-12-17(23)22(16-7-5-14(19)6-8-16)10-9-21(12)18(24)13-3-2-4-15(20)11-13/h2-8,11-12H,9-10H2,1H3
InChIKeyOBPOPFKKBCUJPX-UHFFFAOYSA-N
MW391.24 g/mol
LogP3.47
Rot. Bonds2

About 1-(4-bromophenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one

1-(4-bromophenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one (PubChem CID 46036215) has the molecular formula C18H16BrFN2O2 and a molecular weight of 391.24 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one
PubChem CID46036215
Molecular FormulaC18H16BrFN2O2
Molecular Weight391.24 g/mol
Exact Mass390.04
IUPAC Name1-(4-bromophenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)N(c2ccc(Br)cc2)CCN1C(=O)c1cccc(F)c1
InChIInChI=1S/C18H16BrFN2O2/c1-12-17(23)22(16-7-5-14(19)6-8-16)10-9-21(12)18(24)13-3-2-4-15(20)11-13/h2-8,11-12H,9-10H2,1H3
InChIKeyOBPOPFKKBCUJPX-UHFFFAOYSA-N
XLogP3.47
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one?
The IUPAC name of 1-(4-bromophenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one (CID 46036215) is 1-(4-bromophenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one?
The canonical SMILES for 1-(4-bromophenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one is CC1C(=O)N(c2ccc(Br)cc2)CCN1C(=O)c1cccc(F)c1.
What is the InChIKey of 1-(4-bromophenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one?
The InChIKey is OBPOPFKKBCUJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2O2/c1-12-17(23)22(16-7-5-14(19)6-8-16)10-9-21(12)18(24)13-3-2-4-15(20)11-13/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 1-(4-bromophenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one?
1-(4-bromophenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one has a molecular weight of 391.24 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 46036215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).