1-[(3-bromo-4-fluorophenyl)methyl]-3-propan-2-ylpiperazine-2,5-dione

C14H16BrFN2O2 — CID 64879560

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-3-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)C1NC(=O)CN(Cc2ccc(F)c(Br)c2)C1=O
InChIInChI=1S/C14H16BrFN2O2/c1-8(2)13-14(20)18(7-12(19)17-13)6-9-3-4-11(16)10(15)5-9/h3-5,8,13H,6-7H2,1-2H3,(H,17,19)
InChIKeyYGOHKBPVBRZLDY-UHFFFAOYSA-N
MW343.20 g/mol
LogP2.07
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)methyl]-3-propan-2-ylpiperazine-2,5-dione

1-[(3-bromo-4-fluorophenyl)methyl]-3-propan-2-ylpiperazine-2,5-dione (PubChem CID 64879560) has the molecular formula C14H16BrFN2O2 and a molecular weight of 343.20 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-3-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-3-propan-2-ylpiperazine-2,5-dione
PubChem CID64879560
Molecular FormulaC14H16BrFN2O2
Molecular Weight343.20 g/mol
Exact Mass342.04
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-3-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)C1NC(=O)CN(Cc2ccc(F)c(Br)c2)C1=O
InChIInChI=1S/C14H16BrFN2O2/c1-8(2)13-14(20)18(7-12(19)17-13)6-9-3-4-11(16)10(15)5-9/h3-5,8,13H,6-7H2,1-2H3,(H,17,19)
InChIKeyYGOHKBPVBRZLDY-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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-propan-2-ylpiperazine-2,5-dione (CID 64879560) is 1-[(3-bromo-4-fluorophenyl)methyl]-3-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-3-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-3-propan-2-ylpiperazine-2,5-dione is CC(C)C1NC(=O)CN(Cc2ccc(F)c(Br)c2)C1=O.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-3-propan-2-ylpiperazine-2,5-dione?
The InChIKey is YGOHKBPVBRZLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O2/c1-8(2)13-14(20)18(7-12(19)17-13)6-9-3-4-11(16)10(15)5-9/h3-5,8,13H,6-7H2,1-2H3,(H,17,19).
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-3-propan-2-ylpiperazine-2,5-dione?
1-[(3-bromo-4-fluorophenyl)methyl]-3-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-[(3-bromo-4-fluorophenyl)methyl]-3-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 64879560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).