2-(1,4-diazepan-1-yl)-2-oxo-N-(2,2,2-trifluoroethyl)acetamide

C9H14F3N3O2 — CID 43145019

IUPAC2-(1,4-diazepan-1-yl)-2-oxo-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(NCC(F)(F)F)C(=O)N1CCCNCC1
InChIInChI=1S/C9H14F3N3O2/c10-9(11,12)6-14-7(16)8(17)15-4-1-2-13-3-5-15/h13H,1-6H2,(H,14,16)
InChIKeyDFTKKFNIWOWWMF-UHFFFAOYSA-N
MW253.22 g/mol
LogP-0.51
Rot. Bonds1

About 2-(1,4-diazepan-1-yl)-2-oxo-N-(2,2,2-trifluoroethyl)acetamide

2-(1,4-diazepan-1-yl)-2-oxo-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 43145019) has the molecular formula C9H14F3N3O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-oxo-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-oxo-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID43145019
Molecular FormulaC9H14F3N3O2
Molecular Weight253.22 g/mol
Exact Mass253.10
IUPAC Name2-(1,4-diazepan-1-yl)-2-oxo-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(NCC(F)(F)F)C(=O)N1CCCNCC1
InChIInChI=1S/C9H14F3N3O2/c10-9(11,12)6-14-7(16)8(17)15-4-1-2-13-3-5-15/h13H,1-6H2,(H,14,16)
InChIKeyDFTKKFNIWOWWMF-UHFFFAOYSA-N
XLogP-0.51
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-oxo-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-oxo-N-(2,2,2-trifluoroethyl)acetamide (CID 43145019) is 2-(1,4-diazepan-1-yl)-2-oxo-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-oxo-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-oxo-N-(2,2,2-trifluoroethyl)acetamide is O=C(NCC(F)(F)F)C(=O)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-oxo-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is DFTKKFNIWOWWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2/c10-9(11,12)6-14-7(16)8(17)15-4-1-2-13-3-5-15/h13H,1-6H2,(H,14,16).
What are the key properties of 2-(1,4-diazepan-1-yl)-2-oxo-N-(2,2,2-trifluoroethyl)acetamide?
2-(1,4-diazepan-1-yl)-2-oxo-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 253.22 g/mol, XLogP of -0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-2-oxo-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 43145019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).