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

C14H29F2N3 — CID 20610173

IUPAC11,11-difluoro-1,4,7-trimethyl-1,4,7-triazacyclotetradecane
SMILESCN1CCCC(F)(F)CCCN(C)CCN(C)CC1
InChIInChI=1S/C14H29F2N3/c1-17-8-4-6-14(15,16)7-5-9-18(2)11-13-19(3)12-10-17/h4-13H2,1-3H3
InChIKeyOHGZWSGFYGFEDI-UHFFFAOYSA-N
MW277.40 g/mol
LogP1.99
Rot. Bonds

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

11,11-difluoro-1,4,7-trimethyl-1,4,7-triazacyclotetradecane (PubChem CID 20610173) has the molecular formula C14H29F2N3 and a molecular weight of 277.40 g/mol. Its IUPAC name is 11,11-difluoro-1,4,7-trimethyl-1,4,7-triazacyclotetradecane.

Molecular Properties

Compound Name11,11-difluoro-1,4,7-trimethyl-1,4,7-triazacyclotetradecane
PubChem CID20610173
Molecular FormulaC14H29F2N3
Molecular Weight277.40 g/mol
Exact Mass277.23
IUPAC Name11,11-difluoro-1,4,7-trimethyl-1,4,7-triazacyclotetradecane
SMILESCN1CCCC(F)(F)CCCN(C)CCN(C)CC1
InChIInChI=1S/C14H29F2N3/c1-17-8-4-6-14(15,16)7-5-9-18(2)11-13-19(3)12-10-17/h4-13H2,1-3H3
InChIKeyOHGZWSGFYGFEDI-UHFFFAOYSA-N
XLogP1.99
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11,11-difluoro-1,4,7-trimethyl-1,4,7-triazacyclotetradecane?
The IUPAC name of 11,11-difluoro-1,4,7-trimethyl-1,4,7-triazacyclotetradecane (CID 20610173) is 11,11-difluoro-1,4,7-trimethyl-1,4,7-triazacyclotetradecane.
What is the SMILES notation for 11,11-difluoro-1,4,7-trimethyl-1,4,7-triazacyclotetradecane?
The canonical SMILES for 11,11-difluoro-1,4,7-trimethyl-1,4,7-triazacyclotetradecane is CN1CCCC(F)(F)CCCN(C)CCN(C)CC1.
What is the InChIKey of 11,11-difluoro-1,4,7-trimethyl-1,4,7-triazacyclotetradecane?
The InChIKey is OHGZWSGFYGFEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29F2N3/c1-17-8-4-6-14(15,16)7-5-9-18(2)11-13-19(3)12-10-17/h4-13H2,1-3H3.
What are the key properties of 11,11-difluoro-1,4,7-trimethyl-1,4,7-triazacyclotetradecane?
11,11-difluoro-1,4,7-trimethyl-1,4,7-triazacyclotetradecane has a molecular weight of 277.40 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-difluoro-1,4,7-trimethyl-1,4,7-triazacyclotetradecane is sourced from PubChem (CID 20610173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).