1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione

C13H12BrF3N2O2 — CID 64963684

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CCN(c2ccc(Br)cc2C(F)(F)F)C1=O
InChIInChI=1S/C13H12BrF3N2O2/c1-7-12(21)19(5-4-11(20)18-7)10-3-2-8(14)6-9(10)13(15,16)17/h2-3,6-7H,4-5H2,1H3,(H,18,20)
InChIKeyPOFSTYROHQEFEO-UHFFFAOYSA-N
MW365.15 g/mol
LogP2.71
Rot. Bonds1

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione

1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 64963684) has the molecular formula C13H12BrF3N2O2 and a molecular weight of 365.15 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione
PubChem CID64963684
Molecular FormulaC13H12BrF3N2O2
Molecular Weight365.15 g/mol
Exact Mass364.00
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CCN(c2ccc(Br)cc2C(F)(F)F)C1=O
InChIInChI=1S/C13H12BrF3N2O2/c1-7-12(21)19(5-4-11(20)18-7)10-3-2-8(14)6-9(10)13(15,16)17/h2-3,6-7H,4-5H2,1H3,(H,18,20)
InChIKeyPOFSTYROHQEFEO-UHFFFAOYSA-N
XLogP2.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.15
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-chlorophenyl)-3-methyl-1,4-diazepane-2,5-dione
CID 64963380
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione
CID 64961356
1-(2-chloro-4-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione
CID 107604189
1-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 115370963
1-(3-bromoquinolin-8-yl)-3-methyl-1,4-diazepane-2,5-dione
CID 116785723
1-(4-bromo-2-ethylphenyl)-3-methylpiperazine-2,5-dione
CID 81290854
1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione
CID 64962609
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylpiperidin-4-ol
CID 114680873
1-(5-bromo-2-chlorophenyl)-3-methylpiperazine-2,5-dione
CID 64970237
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrrolidin-3-amine
CID 54927327
1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine
CID 91620600
(3R)-1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 103696653

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione (CID 64963684) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione is CC1NC(=O)CCN(c2ccc(Br)cc2C(F)(F)F)C1=O.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is POFSTYROHQEFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2O2/c1-7-12(21)19(5-4-11(20)18-7)10-3-2-8(14)6-9(10)13(15,16)17/h2-3,6-7H,4-5H2,1H3,(H,18,20).
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione?
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 365.15 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64963684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).