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

C14H15F3N2O2 — CID 81068565

IUPAC6-ethyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione
SMILESCCC1CNC(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)C1
InChIInChI=1S/C14H15F3N2O2/c1-2-9-7-12(20)19(13(21)18-8-9)11-5-3-10(4-6-11)14(15,16)17/h3-6,9H,2,7-8H2,1H3,(H,18,21)
InChIKeyBCEYZLQAAJQKGU-UHFFFAOYSA-N
MW300.28 g/mol
LogP3.18
Rot. Bonds2

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

6-ethyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione (PubChem CID 81068565) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 6-ethyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione.

Molecular Properties

Compound Name6-ethyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione
PubChem CID81068565
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name6-ethyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione
SMILESCCC1CNC(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)C1
InChIInChI=1S/C14H15F3N2O2/c1-2-9-7-12(20)19(13(21)18-8-9)11-5-3-10(4-6-11)14(15,16)17/h3-6,9H,2,7-8H2,1H3,(H,18,21)
InChIKeyBCEYZLQAAJQKGU-UHFFFAOYSA-N
XLogP3.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-ethyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione?
The IUPAC name of 6-ethyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione (CID 81068565) is 6-ethyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione.
What is the SMILES notation for 6-ethyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione?
The canonical SMILES for 6-ethyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione is CCC1CNC(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)C1.
What is the InChIKey of 6-ethyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione?
The InChIKey is BCEYZLQAAJQKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-2-9-7-12(20)19(13(21)18-8-9)11-5-3-10(4-6-11)14(15,16)17/h3-6,9H,2,7-8H2,1H3,(H,18,21).
What are the key properties of 6-ethyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione?
6-ethyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione has a molecular weight of 300.28 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione is sourced from PubChem (CID 81068565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).