1-(oxolan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one

C10H15F3N2O2 — CID 115101534

IUPAC1-(oxolan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C2CCCO2)C(C(F)(F)F)CN1
InChIInChI=1S/C10H15F3N2O2/c11-10(12,13)7-6-14-8(16)3-4-15(7)9-2-1-5-17-9/h7,9H,1-6H2,(H,14,16)
InChIKeyJUJNCELQFKOZSS-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.88
Rot. Bonds1

About 1-(oxolan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one

1-(oxolan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one (PubChem CID 115101534) has the molecular formula C10H15F3N2O2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 1-(oxolan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(oxolan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
PubChem CID115101534
Molecular FormulaC10H15F3N2O2
Molecular Weight252.24 g/mol
Exact Mass252.11
IUPAC Name1-(oxolan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C2CCCO2)C(C(F)(F)F)CN1
InChIInChI=1S/C10H15F3N2O2/c11-10(12,13)7-6-14-8(16)3-4-15(7)9-2-1-5-17-9/h7,9H,1-6H2,(H,14,16)
InChIKeyJUJNCELQFKOZSS-UHFFFAOYSA-N
XLogP0.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(oxolan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one (CID 115101534) is 1-(oxolan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(oxolan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(oxolan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one is O=C1CCN(C2CCCO2)C(C(F)(F)F)CN1.
What is the InChIKey of 1-(oxolan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The InChIKey is JUJNCELQFKOZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O2/c11-10(12,13)7-6-14-8(16)3-4-15(7)9-2-1-5-17-9/h7,9H,1-6H2,(H,14,16).
What are the key properties of 1-(oxolan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
1-(oxolan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one has a molecular weight of 252.24 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 115101534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).