1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-2-yl]-2,2,2-trifluoroethanone

C16H21F9N4O3 — CID 137424723

IUPAC1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCCNCCNCCCNCC1(C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H21F9N4O3/c17-14(18,19)10(30)13(11(31)15(20,21)22)9-28-4-1-3-26-6-7-27-5-2-8-29(13)12(32)16(23,24)25/h26-28H,1-9H2
InChIKeyWBROEBQKWOTQLA-UHFFFAOYSA-N
MW488.35 g/mol
LogP0.94
Rot. Bonds2

About 1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-2-yl]-2,2,2-trifluoroethanone

1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-2-yl]-2,2,2-trifluoroethanone (PubChem CID 137424723) has the molecular formula C16H21F9N4O3 and a molecular weight of 488.35 g/mol. Its IUPAC name is 1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-2-yl]-2,2,2-trifluoroethanone
PubChem CID137424723
Molecular FormulaC16H21F9N4O3
Molecular Weight488.35 g/mol
Exact Mass488.15
IUPAC Name1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCCNCCNCCCNCC1(C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H21F9N4O3/c17-14(18,19)10(30)13(11(31)15(20,21)22)9-28-4-1-3-26-6-7-27-5-2-8-29(13)12(32)16(23,24)25/h26-28H,1-9H2
InChIKeyWBROEBQKWOTQLA-UHFFFAOYSA-N
XLogP0.94
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.35
LogP ≤ 50.94
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

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1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride
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piperazine;bis(2,2,2-trifluoroacetic acid)
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2,2,2-trifluoro-1-[1-(2,2,2-trifluoroacetyl)-1,4-diazepan-2-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-2-yl]-2,2,2-trifluoroethanone (CID 137424723) is 1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-2-yl]-2,2,2-trifluoroethanone is O=C(N1CCCNCCNCCCNCC1(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)-1,4,8,11-tetrazacyclotetradec-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is WBROEBQKWOTQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F9N4O3/c17-14(18,19)10(30)13(11(31)15(20,21)22)9-28-4-1-3-26-6-7-27-5-2-8-29(13)12(32)16(23,24)25/h26-28H,1-9H2.
What are the key properties of 1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-2-yl]-2,2,2-trifluoroethanone?
1-[1,2-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 488.35 g/mol, XLogP of 0.94, 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)-1,4,8,11-tetrazacyclotetradec-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 137424723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).