1-[(4-bromo-2-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione

C14H16BrFN2O2 — CID 64879480

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)C1C(=O)NCC(=O)N1Cc1ccc(Br)cc1F
InChIInChI=1S/C14H16BrFN2O2/c1-8(2)13-14(20)17-6-12(19)18(13)7-9-3-4-10(15)5-11(9)16/h3-5,8,13H,6-7H2,1-2H3,(H,17,20)
InChIKeyADOLSMFFEMZPHO-UHFFFAOYSA-N
MW343.20 g/mol
LogP2.07
Rot. Bonds3

About 1-[(4-bromo-2-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione

1-[(4-bromo-2-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 64879480) has the molecular formula C14H16BrFN2O2 and a molecular weight of 343.20 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
PubChem CID64879480
Molecular FormulaC14H16BrFN2O2
Molecular Weight343.20 g/mol
Exact Mass342.04
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)C1C(=O)NCC(=O)N1Cc1ccc(Br)cc1F
InChIInChI=1S/C14H16BrFN2O2/c1-8(2)13-14(20)17-6-12(19)18(13)7-9-3-4-10(15)5-11(9)16/h3-5,8,13H,6-7H2,1-2H3,(H,17,20)
InChIKeyADOLSMFFEMZPHO-UHFFFAOYSA-N
XLogP2.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64879671
1-[(4-fluoro-2-methylphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 114349663
1-(4-bromo-2-fluorophenyl)-6-propan-2-ylpiperazine-2,5-dione
CID 64962250
1-[(5-fluoro-2-methylphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 105375794
1-[2-(2-fluorophenyl)ethyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64957110
1-(4-bromo-2,5-difluorophenyl)-6-propan-2-ylpiperazine-2,5-dione
CID 107608195
6-propan-2-yl-1-(thiophen-2-ylmethyl)piperazine-2,5-dione
CID 64880056
1-(3-bromophenyl)-6-propan-2-ylpiperazine-2,5-dione
CID 64961530
1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64883908
1-[1-(4-bromophenyl)ethyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64965368
1-[(2,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane-2,5-dione
CID 64884158
1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrrolidin-2-one
CID 63101118

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione (CID 64879480) is 1-[(4-bromo-2-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione is CC(C)C1C(=O)NCC(=O)N1Cc1ccc(Br)cc1F.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is ADOLSMFFEMZPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O2/c1-8(2)13-14(20)17-6-12(19)18(13)7-9-3-4-10(15)5-11(9)16/h3-5,8,13H,6-7H2,1-2H3,(H,17,20).
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione?
1-[(4-bromo-2-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 343.20 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 64879480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).