1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,3,3,3-pentafluoropropan-1-one

C17H27F5N4O3 — CID 18335507

IUPAC1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,3,3,3-pentafluoropropan-1-one
SMILESCC(=O)N1CCCNCCN(C(=O)C(F)(F)C(F)(F)F)CCCN(C(C)=O)CC1
InChIInChI=1S/C17H27F5N4O3/c1-13(27)24-7-3-5-23-6-10-26(15(29)16(18,19)17(20,21)22)9-4-8-25(12-11-24)14(2)28/h23H,3-12H2,1-2H3
InChIKeyHURMDSSEYMTWGG-UHFFFAOYSA-N
MW430.42 g/mol
LogP1.09
Rot. Bonds1

About 1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,3,3,3-pentafluoropropan-1-one

1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,3,3,3-pentafluoropropan-1-one (PubChem CID 18335507) has the molecular formula C17H27F5N4O3 and a molecular weight of 430.42 g/mol. Its IUPAC name is 1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,3,3,3-pentafluoropropan-1-one.

Molecular Properties

Compound Name1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,3,3,3-pentafluoropropan-1-one
PubChem CID18335507
Molecular FormulaC17H27F5N4O3
Molecular Weight430.42 g/mol
Exact Mass430.20
IUPAC Name1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,3,3,3-pentafluoropropan-1-one
SMILESCC(=O)N1CCCNCCN(C(=O)C(F)(F)C(F)(F)F)CCCN(C(C)=O)CC1
InChIInChI=1S/C17H27F5N4O3/c1-13(27)24-7-3-5-23-6-10-26(15(29)16(18,19)17(20,21)22)9-4-8-25(12-11-24)14(2)28/h23H,3-12H2,1-2H3
InChIKeyHURMDSSEYMTWGG-UHFFFAOYSA-N
XLogP1.09
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,3,3,3-pentafluoropropan-1-one?
The IUPAC name of 1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,3,3,3-pentafluoropropan-1-one (CID 18335507) is 1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,3,3,3-pentafluoropropan-1-one.
What is the SMILES notation for 1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,3,3,3-pentafluoropropan-1-one?
The canonical SMILES for 1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,3,3,3-pentafluoropropan-1-one is CC(=O)N1CCCNCCN(C(=O)C(F)(F)C(F)(F)F)CCCN(C(C)=O)CC1.
What is the InChIKey of 1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,3,3,3-pentafluoropropan-1-one?
The InChIKey is HURMDSSEYMTWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F5N4O3/c1-13(27)24-7-3-5-23-6-10-26(15(29)16(18,19)17(20,21)22)9-4-8-25(12-11-24)14(2)28/h23H,3-12H2,1-2H3.
What are the key properties of 1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,3,3,3-pentafluoropropan-1-one?
1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,3,3,3-pentafluoropropan-1-one has a molecular weight of 430.42 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8,11-diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,3,3,3-pentafluoropropan-1-one is sourced from PubChem (CID 18335507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).