7-(fluoromethyl)-1,4,10,13,17,20-hexakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane

C23H34F19N7 — CID 118132356

IUPAC7-(fluoromethyl)-1,4,10,13,17,20-hexakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane
SMILESFCN1CCN(C(F)(F)F)CCN(C(F)(F)F)CCCN(C(F)(F)F)CCN(C(F)(F)F)CCCN(C(F)(F)F)CCN(C(F)(F)F)CC1
InChIInChI=1S/C23H34F19N7/c24-17-43-7-9-48(22(37,38)39)15-13-46(20(31,32)33)5-1-3-44(18(25,26)27)11-12-45(19(28,29)30)4-2-6-47(21(34,35)36)14-16-49(10-8-43)23(40,41)42/h1-17H2
InChIKeyYIZLFDZNJVUNJX-UHFFFAOYSA-N
MW769.54 g/mol
LogP5.94
Rot. Bonds1

About 7-(fluoromethyl)-1,4,10,13,17,20-hexakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane

7-(fluoromethyl)-1,4,10,13,17,20-hexakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane (PubChem CID 118132356) has the molecular formula C23H34F19N7 and a molecular weight of 769.54 g/mol. Its IUPAC name is 7-(fluoromethyl)-1,4,10,13,17,20-hexakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane.

Molecular Properties

Compound Name7-(fluoromethyl)-1,4,10,13,17,20-hexakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane
PubChem CID118132356
Molecular FormulaC23H34F19N7
Molecular Weight769.54 g/mol
Exact Mass769.26
IUPAC Name7-(fluoromethyl)-1,4,10,13,17,20-hexakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane
SMILESFCN1CCN(C(F)(F)F)CCN(C(F)(F)F)CCCN(C(F)(F)F)CCN(C(F)(F)F)CCCN(C(F)(F)F)CCN(C(F)(F)F)CC1
InChIInChI=1S/C23H34F19N7/c24-17-43-7-9-48(22(37,38)39)15-13-46(20(31,32)33)5-1-3-44(18(25,26)27)11-12-45(19(28,29)30)4-2-6-47(21(34,35)36)14-16-49(10-8-43)23(40,41)42/h1-17H2
InChIKeyYIZLFDZNJVUNJX-UHFFFAOYSA-N
XLogP5.94
TPSA22.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.54
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(fluoromethyl)-1,4,10,13,17,20-hexakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane?
The IUPAC name of 7-(fluoromethyl)-1,4,10,13,17,20-hexakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane (CID 118132356) is 7-(fluoromethyl)-1,4,10,13,17,20-hexakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane.
What is the SMILES notation for 7-(fluoromethyl)-1,4,10,13,17,20-hexakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane?
The canonical SMILES for 7-(fluoromethyl)-1,4,10,13,17,20-hexakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane is FCN1CCN(C(F)(F)F)CCN(C(F)(F)F)CCCN(C(F)(F)F)CCN(C(F)(F)F)CCCN(C(F)(F)F)CCN(C(F)(F)F)CC1.
What is the InChIKey of 7-(fluoromethyl)-1,4,10,13,17,20-hexakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane?
The InChIKey is YIZLFDZNJVUNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F19N7/c24-17-43-7-9-48(22(37,38)39)15-13-46(20(31,32)33)5-1-3-44(18(25,26)27)11-12-45(19(28,29)30)4-2-6-47(21(34,35)36)14-16-49(10-8-43)23(40,41)42/h1-17H2.
What are the key properties of 7-(fluoromethyl)-1,4,10,13,17,20-hexakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane?
7-(fluoromethyl)-1,4,10,13,17,20-hexakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane has a molecular weight of 769.54 g/mol, XLogP of 5.94, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(fluoromethyl)-1,4,10,13,17,20-hexakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane is sourced from PubChem (CID 118132356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).