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

C10H16F3N3O2 — CID 60890278

IUPAC2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide
SMILESCN(CC(F)(F)F)C(=O)C(=O)N1CCCNCC1
InChIInChI=1S/C10H16F3N3O2/c1-15(7-10(11,12)13)8(17)9(18)16-5-2-3-14-4-6-16/h14H,2-7H2,1H3
InChIKeyZKDDRRZXHLAKQV-UHFFFAOYSA-N
MW267.25 g/mol
LogP-0.17
Rot. Bonds1

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

2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 60890278) has the molecular formula C10H16F3N3O2 and a molecular weight of 267.25 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID60890278
Molecular FormulaC10H16F3N3O2
Molecular Weight267.25 g/mol
Exact Mass267.12
IUPAC Name2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide
SMILESCN(CC(F)(F)F)C(=O)C(=O)N1CCCNCC1
InChIInChI=1S/C10H16F3N3O2/c1-15(7-10(11,12)13)8(17)9(18)16-5-2-3-14-4-6-16/h14H,2-7H2,1H3
InChIKeyZKDDRRZXHLAKQV-UHFFFAOYSA-N
XLogP-0.17
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-diazepan-1-yl)-N-(propan-2-yl)acetamide
CID 13270103
4-Methyl-1,4-diazepan-2-one
CID 12236517
1-Methyl-1,4-diazepan-2-one
CID 18985347
N-(methylcarbamoyl)-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]acetamide
CID 53568356
2-(1,4-diazepan-1-yl)-N-ethylacetamide dihydrochloride
CID 42937260
1-(1,4-Diazepan-1-yl)-2-(dimethylamino)ethan-1-one dihydrochloride
CID 167724922
6,6-Difluoro-1,4-diazepan-2-one
CID 177801954
4,6,6-Trimethyl-[1,4]diazepan-2-one
CID 12438047
4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,4-diazepan-2-one
CID 164637264
1-(8,11-Diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,2-trifluoroethanone
CID 18335506
N-[3-[3-acetamidopropyl(methyl)amino]propyl]-2,2,2-trifluoroacetamide
CID 21299789
1-(Trifluoroacetyl)-1,4-diazepane
CID 28064797

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide (CID 60890278) is 2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide is CN(CC(F)(F)F)C(=O)C(=O)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ZKDDRRZXHLAKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O2/c1-15(7-10(11,12)13)8(17)9(18)16-5-2-3-14-4-6-16/h14H,2-7H2,1H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide?
2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 267.25 g/mol, XLogP of -0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 60890278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).