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

C9H16F3N3O — CID 43162567

IUPAC2-(1,4-diazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1CCCNCC1)NCC(F)(F)F
InChIInChI=1S/C9H16F3N3O/c10-9(11,12)7-14-8(16)6-15-4-1-2-13-3-5-15/h13H,1-7H2,(H,14,16)
InChIKeyCMLOVIBTISMFJZ-UHFFFAOYSA-N
MW239.24 g/mol
LogP-0.04
Rot. Bonds3

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

2-(1,4-diazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 43162567) has the molecular formula C9H16F3N3O and a molecular weight of 239.24 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID43162567
Molecular FormulaC9H16F3N3O
Molecular Weight239.24 g/mol
Exact Mass239.12
IUPAC Name2-(1,4-diazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1CCCNCC1)NCC(F)(F)F
InChIInChI=1S/C9H16F3N3O/c10-9(11,12)7-14-8(16)6-15-4-1-2-13-3-5-15/h13H,1-7H2,(H,14,16)
InChIKeyCMLOVIBTISMFJZ-UHFFFAOYSA-N
XLogP-0.04
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(1,4-diazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide 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 2-(1,4-diazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 43162567) is 2-(1,4-diazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is O=C(CN1CCCNCC1)NCC(F)(F)F.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is CMLOVIBTISMFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O/c10-9(11,12)7-14-8(16)6-15-4-1-2-13-3-5-15/h13H,1-7H2,(H,14,16).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(1,4-diazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 239.24 g/mol, XLogP of -0.04, 3 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)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 43162567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).