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

C16H21F9N4O3 — CID 11431771

IUPAC1-[4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCCN(C(=O)C(F)(F)F)CCN(C(=O)C(F)(F)F)CCCNCC1)C(F)(F)F
InChIInChI=1S/C16H21F9N4O3/c17-14(18,19)11(30)27-6-2-7-29(13(32)16(23,24)25)10-9-28(12(31)15(20,21)22)5-1-3-26-4-8-27/h26H,1-10H2
InChIKeyYAJIMXYFYCOBMX-UHFFFAOYSA-N
MW488.35 g/mol
LogP1.54
Rot. Bonds

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

1-[4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2,2,2-trifluoroethanone (PubChem CID 11431771) has the molecular formula C16H21F9N4O3 and a molecular weight of 488.35 g/mol. Its IUPAC name is 1-[4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2,2,2-trifluoroethanone
PubChem CID11431771
Molecular FormulaC16H21F9N4O3
Molecular Weight488.35 g/mol
Exact Mass488.15
IUPAC Name1-[4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCCN(C(=O)C(F)(F)F)CCN(C(=O)C(F)(F)F)CCCNCC1)C(F)(F)F
InChIInChI=1S/C16H21F9N4O3/c17-14(18,19)11(30)27-6-2-7-29(13(32)16(23,24)25)10-9-28(12(31)15(20,21)22)5-1-3-26-4-8-27/h26H,1-10H2
InChIKeyYAJIMXYFYCOBMX-UHFFFAOYSA-N
XLogP1.54
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.35
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2,2,2-trifluoroethanone (CID 11431771) is 1-[4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCCN(C(=O)C(F)(F)F)CCN(C(=O)C(F)(F)F)CCCNCC1)C(F)(F)F.
What is the InChIKey of 1-[4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is YAJIMXYFYCOBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F9N4O3/c17-14(18,19)11(30)27-6-2-7-29(13(32)16(23,24)25)10-9-28(12(31)15(20,21)22)5-1-3-26-4-8-27/h26H,1-10H2.
What are the key properties of 1-[4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2,2,2-trifluoroethanone?
1-[4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 488.35 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 11431771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).