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

C13H13F3N2O2 — CID 64966908

IUPAC1-[4-methyl-3-(trifluoromethyl)phenyl]-1,4-diazepane-2,5-dione
SMILESCc1ccc(N2CCC(=O)NCC2=O)cc1C(F)(F)F
InChIInChI=1S/C13H13F3N2O2/c1-8-2-3-9(6-10(8)13(14,15)16)18-5-4-11(19)17-7-12(18)20/h2-3,6H,4-5,7H2,1H3,(H,17,19)
InChIKeyBDSMVPQXRQQGMA-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.87
Rot. Bonds1

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

1-[4-methyl-3-(trifluoromethyl)phenyl]-1,4-diazepane-2,5-dione (PubChem CID 64966908) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 1-[4-methyl-3-(trifluoromethyl)phenyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[4-methyl-3-(trifluoromethyl)phenyl]-1,4-diazepane-2,5-dione
PubChem CID64966908
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name1-[4-methyl-3-(trifluoromethyl)phenyl]-1,4-diazepane-2,5-dione
SMILESCc1ccc(N2CCC(=O)NCC2=O)cc1C(F)(F)F
InChIInChI=1S/C13H13F3N2O2/c1-8-2-3-9(6-10(8)13(14,15)16)18-5-4-11(19)17-7-12(18)20/h2-3,6H,4-5,7H2,1H3,(H,17,19)
InChIKeyBDSMVPQXRQQGMA-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(trifluoromethyl)phenyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[4-methyl-3-(trifluoromethyl)phenyl]-1,4-diazepane-2,5-dione (CID 64966908) is 1-[4-methyl-3-(trifluoromethyl)phenyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[4-methyl-3-(trifluoromethyl)phenyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[4-methyl-3-(trifluoromethyl)phenyl]-1,4-diazepane-2,5-dione is Cc1ccc(N2CCC(=O)NCC2=O)cc1C(F)(F)F.
What is the InChIKey of 1-[4-methyl-3-(trifluoromethyl)phenyl]-1,4-diazepane-2,5-dione?
The InChIKey is BDSMVPQXRQQGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-8-2-3-9(6-10(8)13(14,15)16)18-5-4-11(19)17-7-12(18)20/h2-3,6H,4-5,7H2,1H3,(H,17,19).
What are the key properties of 1-[4-methyl-3-(trifluoromethyl)phenyl]-1,4-diazepane-2,5-dione?
1-[4-methyl-3-(trifluoromethyl)phenyl]-1,4-diazepane-2,5-dione has a molecular weight of 286.25 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(trifluoromethyl)phenyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64966908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).