1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,7,10-tetrazacyclododec-2-yl]-2,2,2-trifluoroethanone

C14H17F9N4O3 — CID 91079542

IUPAC1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,7,10-tetrazacyclododec-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCNCCNCCNCC1(C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H17F9N4O3/c15-12(16,17)8(28)11(9(29)13(18,19)20)7-26-4-3-24-1-2-25-5-6-27(11)10(30)14(21,22)23/h24-26H,1-7H2
InChIKeySXHHFMPJRJXMRT-UHFFFAOYSA-N
MW460.30 g/mol
LogP0.16
Rot. Bonds2

About 1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,7,10-tetrazacyclododec-2-yl]-2,2,2-trifluoroethanone

1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,7,10-tetrazacyclododec-2-yl]-2,2,2-trifluoroethanone (PubChem CID 91079542) has the molecular formula C14H17F9N4O3 and a molecular weight of 460.30 g/mol. Its IUPAC name is 1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,7,10-tetrazacyclododec-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,7,10-tetrazacyclododec-2-yl]-2,2,2-trifluoroethanone
PubChem CID91079542
Molecular FormulaC14H17F9N4O3
Molecular Weight460.30 g/mol
Exact Mass460.12
IUPAC Name1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,7,10-tetrazacyclododec-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCNCCNCCNCC1(C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H17F9N4O3/c15-12(16,17)8(28)11(9(29)13(18,19)20)7-26-4-3-24-1-2-25-5-6-27(11)10(30)14(21,22)23/h24-26H,1-7H2
InChIKeySXHHFMPJRJXMRT-UHFFFAOYSA-N
XLogP0.16
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.30
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-2-yl]-2,2,2-trifluoroethanone
CID 137424723
[2-ethyl-1-(2,2,2-trifluoroacetyl)piperazin-2-yl] 2,2,2-trifluoroacetate
CID 154651460
1-(2,2-dimethylpiperazin-1-yl)-2-fluoro-2-methylpropan-1-one
CID 130562045
2,2,2-trifluoro-1-(4-oxa-1,9-diazaspiro[5.5]undecan-1-yl)ethanone
CID 88544987
1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride
CID 50944168
sulfanylidenemethanone;2,2,2-trifluoro-1-piperazin-1-ylethanone
CID 175551342
ethanol;2,2,2-trifluoro-1-piperazin-1-ylethanone
CID 156843506
piperazine;bis(2,2,2-trifluoroacetic acid)
CID 88726631
2,2-difluoro-1-piperazin-1-ylpropan-1-one
CID 116840399
2,2,2-trifluoro-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone
CID 90786126
(2S)-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
CID 23568516
[(2R)-1,2-dimethylpiperazin-2-yl] 2,2,2-trifluoroacetate
CID 153408592

Frequently Asked Questions

What is the IUPAC name of 1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,7,10-tetrazacyclododec-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,7,10-tetrazacyclododec-2-yl]-2,2,2-trifluoroethanone (CID 91079542) is 1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,7,10-tetrazacyclododec-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,7,10-tetrazacyclododec-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,7,10-tetrazacyclododec-2-yl]-2,2,2-trifluoroethanone is O=C(N1CCNCCNCCNCC1(C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,7,10-tetrazacyclododec-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is SXHHFMPJRJXMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F9N4O3/c15-12(16,17)8(28)11(9(29)13(18,19)20)7-26-4-3-24-1-2-25-5-6-27(11)10(30)14(21,22)23/h24-26H,1-7H2.
What are the key properties of 1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,7,10-tetrazacyclododec-2-yl]-2,2,2-trifluoroethanone?
1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,7,10-tetrazacyclododec-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 460.30 g/mol, XLogP of 0.16, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,7,10-tetrazacyclododec-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 91079542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).