2,2,2-trifluoro-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone

C10H15F3N2O3 — CID 108543731

IUPAC2,2,2-trifluoro-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone
SMILESCOCC(=O)N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H15F3N2O3/c1-18-7-8(16)14-3-2-4-15(6-5-14)9(17)10(11,12)13/h2-7H2,1H3
InChIKeyPBDVNJCZICGRAH-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.26
Rot. Bonds2

About 2,2,2-trifluoro-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone

2,2,2-trifluoro-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 108543731) has the molecular formula C10H15F3N2O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone
PubChem CID108543731
Molecular FormulaC10H15F3N2O3
Molecular Weight268.23 g/mol
Exact Mass268.10
IUPAC Name2,2,2-trifluoro-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone
SMILESCOCC(=O)N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H15F3N2O3/c1-18-7-8(16)14-3-2-4-15(6-5-14)9(17)10(11,12)13/h2-7H2,1H3
InChIKeyPBDVNJCZICGRAH-UHFFFAOYSA-N
XLogP0.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2,2-trifluoro-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,2-trifluoro-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108543737
3-methoxy-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 108543720
1-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyethanone
CID 60712313
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543721
2-(dimethylamino)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 56751090
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 63309841
2,2,2-trifluoro-1-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108533450
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(propan-2-ylamino)ethanone
CID 54872189
2,2,2-trifluoro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108533453
1-[4-[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796472
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 108533445
1-[4-(2-methoxyacetyl)piperazin-1-yl]butane-1,3-dione
CID 54876612

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone (CID 108543731) is 2,2,2-trifluoro-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone is COCC(=O)N1CCCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is PBDVNJCZICGRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O3/c1-18-7-8(16)14-3-2-4-15(6-5-14)9(17)10(11,12)13/h2-7H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone?
2,2,2-trifluoro-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 268.23 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108543731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).