11,11-difluoro-1,7-dimethyl-1,4,7-triazacyclotetradecane

C13H27F2N3 — CID 20610174

IUPAC11,11-difluoro-1,7-dimethyl-1,4,7-triazacyclotetradecane
SMILESCN1CCCC(F)(F)CCCN(C)CCNCC1
InChIInChI=1S/C13H27F2N3/c1-17-9-3-5-13(14,15)6-4-10-18(2)12-8-16-7-11-17/h16H,3-12H2,1-2H3
InChIKeyZODBSKALYIXNON-UHFFFAOYSA-N
MW263.38 g/mol
LogP1.65
Rot. Bonds

About 11,11-difluoro-1,7-dimethyl-1,4,7-triazacyclotetradecane

11,11-difluoro-1,7-dimethyl-1,4,7-triazacyclotetradecane (PubChem CID 20610174) has the molecular formula C13H27F2N3 and a molecular weight of 263.38 g/mol. Its IUPAC name is 11,11-difluoro-1,7-dimethyl-1,4,7-triazacyclotetradecane.

Molecular Properties

Compound Name11,11-difluoro-1,7-dimethyl-1,4,7-triazacyclotetradecane
PubChem CID20610174
Molecular FormulaC13H27F2N3
Molecular Weight263.38 g/mol
Exact Mass263.22
IUPAC Name11,11-difluoro-1,7-dimethyl-1,4,7-triazacyclotetradecane
SMILESCN1CCCC(F)(F)CCCN(C)CCNCC1
InChIInChI=1S/C13H27F2N3/c1-17-9-3-5-13(14,15)6-4-10-18(2)12-8-16-7-11-17/h16H,3-12H2,1-2H3
InChIKeyZODBSKALYIXNON-UHFFFAOYSA-N
XLogP1.65
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11,11-difluoro-1,7-dimethyl-1,4,7-triazacyclotetradecane?
The IUPAC name of 11,11-difluoro-1,7-dimethyl-1,4,7-triazacyclotetradecane (CID 20610174) is 11,11-difluoro-1,7-dimethyl-1,4,7-triazacyclotetradecane.
What is the SMILES notation for 11,11-difluoro-1,7-dimethyl-1,4,7-triazacyclotetradecane?
The canonical SMILES for 11,11-difluoro-1,7-dimethyl-1,4,7-triazacyclotetradecane is CN1CCCC(F)(F)CCCN(C)CCNCC1.
What is the InChIKey of 11,11-difluoro-1,7-dimethyl-1,4,7-triazacyclotetradecane?
The InChIKey is ZODBSKALYIXNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F2N3/c1-17-9-3-5-13(14,15)6-4-10-18(2)12-8-16-7-11-17/h16H,3-12H2,1-2H3.
What are the key properties of 11,11-difluoro-1,7-dimethyl-1,4,7-triazacyclotetradecane?
11,11-difluoro-1,7-dimethyl-1,4,7-triazacyclotetradecane has a molecular weight of 263.38 g/mol, XLogP of 1.65, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-difluoro-1,7-dimethyl-1,4,7-triazacyclotetradecane is sourced from PubChem (CID 20610174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).