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

C13H13F3N2O2 — CID 81070576

IUPAC6-methyl-3-[2-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione
SMILESCC1CNC(=O)N(c2ccccc2C(F)(F)F)C(=O)C1
InChIInChI=1S/C13H13F3N2O2/c1-8-6-11(19)18(12(20)17-7-8)10-5-3-2-4-9(10)13(14,15)16/h2-5,8H,6-7H2,1H3,(H,17,20)
InChIKeyZXJFBPAUHVKPJD-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.79
Rot. Bonds1

About 6-methyl-3-[2-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione

6-methyl-3-[2-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione (PubChem CID 81070576) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 6-methyl-3-[2-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione.

Molecular Properties

Compound Name6-methyl-3-[2-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione
PubChem CID81070576
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name6-methyl-3-[2-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione
SMILESCC1CNC(=O)N(c2ccccc2C(F)(F)F)C(=O)C1
InChIInChI=1S/C13H13F3N2O2/c1-8-6-11(19)18(12(20)17-7-8)10-5-3-2-4-9(10)13(14,15)16/h2-5,8H,6-7H2,1H3,(H,17,20)
InChIKeyZXJFBPAUHVKPJD-UHFFFAOYSA-N
XLogP2.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[2-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione?
The IUPAC name of 6-methyl-3-[2-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione (CID 81070576) is 6-methyl-3-[2-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione.
What is the SMILES notation for 6-methyl-3-[2-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione?
The canonical SMILES for 6-methyl-3-[2-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione is CC1CNC(=O)N(c2ccccc2C(F)(F)F)C(=O)C1.
What is the InChIKey of 6-methyl-3-[2-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione?
The InChIKey is ZXJFBPAUHVKPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-8-6-11(19)18(12(20)17-7-8)10-5-3-2-4-9(10)13(14,15)16/h2-5,8H,6-7H2,1H3,(H,17,20).
What are the key properties of 6-methyl-3-[2-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione?
6-methyl-3-[2-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione has a molecular weight of 286.25 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[2-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione is sourced from PubChem (CID 81070576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).