1-[4-[2-(2,2,2-trifluoroethylamino)acetyl]-1,4-diazepan-1-yl]propan-1-one

C12H20F3N3O2 — CID 78958458

IUPAC1-[4-[2-(2,2,2-trifluoroethylamino)acetyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)CNCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3N3O2/c1-2-10(19)17-4-3-5-18(7-6-17)11(20)8-16-9-12(13,14)15/h16H,2-9H2,1H3
InChIKeyWIECZKJNUTZYPM-UHFFFAOYSA-N
MW295.31 g/mol
LogP0.61
Rot. Bonds4

About 1-[4-[2-(2,2,2-trifluoroethylamino)acetyl]-1,4-diazepan-1-yl]propan-1-one

1-[4-[2-(2,2,2-trifluoroethylamino)acetyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 78958458) has the molecular formula C12H20F3N3O2 and a molecular weight of 295.31 g/mol. Its IUPAC name is 1-[4-[2-(2,2,2-trifluoroethylamino)acetyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2,2,2-trifluoroethylamino)acetyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID78958458
Molecular FormulaC12H20F3N3O2
Molecular Weight295.31 g/mol
Exact Mass295.15
IUPAC Name1-[4-[2-(2,2,2-trifluoroethylamino)acetyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)CNCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3N3O2/c1-2-10(19)17-4-3-5-18(7-6-17)11(20)8-16-9-12(13,14)15/h16H,2-9H2,1H3
InChIKeyWIECZKJNUTZYPM-UHFFFAOYSA-N
XLogP0.61
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-pyrrolidin-1-yl-2-(2,2,2-trifluoroethylamino)ethanone
CID 28595912
1-piperidin-1-yl-2-(2,2,2-trifluoroethylamino)ethanone
CID 28596000
ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazine-1-carboxylate
CID 78914960
N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 113235197
N-ethyl-2-[4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazin-1-yl]acetamide
CID 78924430
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone
CID 79261520
1-(4-propanoyl-1,4-diazocan-1-yl)propan-1-one
CID 146415893
1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione
CID 54916137
2-amino-N-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]acetamide
CID 54916224
N-[1-[2-(2,2,2-trifluoroethylamino)acetyl]piperidin-4-yl]ethanesulfonamide
CID 78958031
2-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 61072901
ethyl 1-[2-(2,2,2-trifluoroethylamino)acetyl]piperidine-3-carboxylate
CID 78914745

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,2,2-trifluoroethylamino)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-[2-(2,2,2-trifluoroethylamino)acetyl]-1,4-diazepan-1-yl]propan-1-one (CID 78958458) is 1-[4-[2-(2,2,2-trifluoroethylamino)acetyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[2-(2,2,2-trifluoroethylamino)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[2-(2,2,2-trifluoroethylamino)acetyl]-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(C(=O)CNCC(F)(F)F)CC1.
What is the InChIKey of 1-[4-[2-(2,2,2-trifluoroethylamino)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is WIECZKJNUTZYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O2/c1-2-10(19)17-4-3-5-18(7-6-17)11(20)8-16-9-12(13,14)15/h16H,2-9H2,1H3.
What are the key properties of 1-[4-[2-(2,2,2-trifluoroethylamino)acetyl]-1,4-diazepan-1-yl]propan-1-one?
1-[4-[2-(2,2,2-trifluoroethylamino)acetyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 295.31 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,2,2-trifluoroethylamino)acetyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 78958458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).