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

C13H13F3N2O2 — CID 64883374

IUPAC1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione
SMILESO=C1CCN(Cc2ccc(C(F)(F)F)cc2)C(=O)CN1
InChIInChI=1S/C13H13F3N2O2/c14-13(15,16)10-3-1-9(2-4-10)8-18-6-5-11(19)17-7-12(18)20/h1-4H,5-8H2,(H,17,19)
InChIKeySQQOXMPZAPVSAF-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.55
Rot. Bonds2

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

1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione (PubChem CID 64883374) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione
PubChem CID64883374
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione
SMILESO=C1CCN(Cc2ccc(C(F)(F)F)cc2)C(=O)CN1
InChIInChI=1S/C13H13F3N2O2/c14-13(15,16)10-3-1-9(2-4-10)8-18-6-5-11(19)17-7-12(18)20/h1-4H,5-8H2,(H,17,19)
InChIKeySQQOXMPZAPVSAF-UHFFFAOYSA-N
XLogP1.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione (CID 64883374) is 1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione is O=C1CCN(Cc2ccc(C(F)(F)F)cc2)C(=O)CN1.
What is the InChIKey of 1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione?
The InChIKey is SQQOXMPZAPVSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c14-13(15,16)10-3-1-9(2-4-10)8-18-6-5-11(19)17-7-12(18)20/h1-4H,5-8H2,(H,17,19).
What are the key properties of 1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione?
1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione has a molecular weight of 286.25 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).