1-(2-bromo-4,6-difluorophenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione

C13H13BrF2N2O2 — CID 64963254

IUPAC1-(2-bromo-4,6-difluorophenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCC1(C)NC(=O)CCN(c2c(F)cc(F)cc2Br)C1=O
InChIInChI=1S/C13H13BrF2N2O2/c1-13(2)12(20)18(4-3-10(19)17-13)11-8(14)5-7(15)6-9(11)16/h5-6H,3-4H2,1-2H3,(H,17,19)
InChIKeyGKSOIFOFONAFIG-UHFFFAOYSA-N
MW347.16 g/mol
LogP2.36
Rot. Bonds1

About 1-(2-bromo-4,6-difluorophenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione

1-(2-bromo-4,6-difluorophenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione (PubChem CID 64963254) has the molecular formula C13H13BrF2N2O2 and a molecular weight of 347.16 g/mol. Its IUPAC name is 1-(2-bromo-4,6-difluorophenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2-bromo-4,6-difluorophenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
PubChem CID64963254
Molecular FormulaC13H13BrF2N2O2
Molecular Weight347.16 g/mol
Exact Mass346.01
IUPAC Name1-(2-bromo-4,6-difluorophenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCC1(C)NC(=O)CCN(c2c(F)cc(F)cc2Br)C1=O
InChIInChI=1S/C13H13BrF2N2O2/c1-13(2)12(20)18(4-3-10(19)17-13)11-8(14)5-7(15)6-9(11)16/h5-6H,3-4H2,1-2H3,(H,17,19)
InChIKeyGKSOIFOFONAFIG-UHFFFAOYSA-N
XLogP2.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,6-difluorophenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2-bromo-4,6-difluorophenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione (CID 64963254) is 1-(2-bromo-4,6-difluorophenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2-bromo-4,6-difluorophenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2-bromo-4,6-difluorophenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione is CC1(C)NC(=O)CCN(c2c(F)cc(F)cc2Br)C1=O.
What is the InChIKey of 1-(2-bromo-4,6-difluorophenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The InChIKey is GKSOIFOFONAFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2O2/c1-13(2)12(20)18(4-3-10(19)17-13)11-8(14)5-7(15)6-9(11)16/h5-6H,3-4H2,1-2H3,(H,17,19).
What are the key properties of 1-(2-bromo-4,6-difluorophenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
1-(2-bromo-4,6-difluorophenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione has a molecular weight of 347.16 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,6-difluorophenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64963254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).