4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one

C15H19F3N2O2 — CID 167012882

IUPAC4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one
SMILESO=C1CCNCCN1CCOCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19F3N2O2/c16-15(17,18)13-3-1-12(2-4-13)11-22-10-9-20-8-7-19-6-5-14(20)21/h1-4,19H,5-11H2
InChIKeyHHWBKWGCZBNELJ-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.04
Rot. Bonds5

About 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one

4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one (PubChem CID 167012882) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one
PubChem CID167012882
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Name4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one
SMILESO=C1CCNCCN1CCOCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19F3N2O2/c16-15(17,18)13-3-1-12(2-4-13)11-22-10-9-20-8-7-19-6-5-14(20)21/h1-4,19H,5-11H2
InChIKeyHHWBKWGCZBNELJ-UHFFFAOYSA-N
XLogP2.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one (CID 167012882) is 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one is O=C1CCNCCN1CCOCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one?
The InChIKey is HHWBKWGCZBNELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c16-15(17,18)13-3-1-12(2-4-13)11-22-10-9-20-8-7-19-6-5-14(20)21/h1-4,19H,5-11H2.
What are the key properties of 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one?
4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one has a molecular weight of 316.32 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 167012882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).