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

C9H10F6N2O2 — CID 174845847

IUPAC2,2,2-trifluoro-1-[1-(2,2,2-trifluoroacetyl)-1,4-diazepan-2-yl]ethanone
SMILESO=C(C1CNCCCN1C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10F6N2O2/c10-8(11,12)6(18)5-4-16-2-1-3-17(5)7(19)9(13,14)15/h5,16H,1-4H2
InChIKeyCOHYXQWHDJDMHA-UHFFFAOYSA-N
MW292.18 g/mol
LogP0.87
Rot. Bonds1

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

2,2,2-trifluoro-1-[1-(2,2,2-trifluoroacetyl)-1,4-diazepan-2-yl]ethanone (PubChem CID 174845847) has the molecular formula C9H10F6N2O2 and a molecular weight of 292.18 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(2,2,2-trifluoroacetyl)-1,4-diazepan-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(2,2,2-trifluoroacetyl)-1,4-diazepan-2-yl]ethanone
PubChem CID174845847
Molecular FormulaC9H10F6N2O2
Molecular Weight292.18 g/mol
Exact Mass292.06
IUPAC Name2,2,2-trifluoro-1-[1-(2,2,2-trifluoroacetyl)-1,4-diazepan-2-yl]ethanone
SMILESO=C(C1CNCCCN1C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10F6N2O2/c10-8(11,12)6(18)5-4-16-2-1-3-17(5)7(19)9(13,14)15/h5,16H,1-4H2
InChIKeyCOHYXQWHDJDMHA-UHFFFAOYSA-N
XLogP0.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-bromoacetyl)piperazin-1-yl]-2,2,2-trifluoroethanone;hydrochloride
CID 155289806
1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 87975279
1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2,2,2-trifluoroethanone
CID 102679386
2,2,2-trifluoro-1-[1-(1H-imidazole-5-carbonyl)piperazin-2-yl]ethanone
CID 162516564
1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 142656009
1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
CID 62735060
4,4,4-trifluoro-2,2-dimethyl-1-[2-(2,2,2-trifluoroacetyl)pyrrolidin-1-yl]butane-1,3-dione
CID 10616622
N-cyclopentyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343831
1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride
CID 50944168
1-O-tert-butyl 2-O-methyl (2S)-1,4-diazepane-1,2-dicarboxylate
CID 86325147
(2R)-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid
CID 45080923
2-methyl-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]propan-1-one
CID 22953695

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(2,2,2-trifluoroacetyl)-1,4-diazepan-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(2,2,2-trifluoroacetyl)-1,4-diazepan-2-yl]ethanone (CID 174845847) is 2,2,2-trifluoro-1-[1-(2,2,2-trifluoroacetyl)-1,4-diazepan-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(2,2,2-trifluoroacetyl)-1,4-diazepan-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(2,2,2-trifluoroacetyl)-1,4-diazepan-2-yl]ethanone is O=C(C1CNCCCN1C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(2,2,2-trifluoroacetyl)-1,4-diazepan-2-yl]ethanone?
The InChIKey is COHYXQWHDJDMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6N2O2/c10-8(11,12)6(18)5-4-16-2-1-3-17(5)7(19)9(13,14)15/h5,16H,1-4H2.
What are the key properties of 2,2,2-trifluoro-1-[1-(2,2,2-trifluoroacetyl)-1,4-diazepan-2-yl]ethanone?
2,2,2-trifluoro-1-[1-(2,2,2-trifluoroacetyl)-1,4-diazepan-2-yl]ethanone has a molecular weight of 292.18 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(2,2,2-trifluoroacetyl)-1,4-diazepan-2-yl]ethanone is sourced from PubChem (CID 174845847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).