1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododecane

C15H24F3N5 — CID 162536610

IUPAC1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododecane
SMILESFC(F)(F)c1ccc(CN2CCNCCNCCNCC2)nc1
InChIInChI=1S/C15H24F3N5/c16-15(17,18)13-1-2-14(22-11-13)12-23-9-7-20-5-3-19-4-6-21-8-10-23/h1-2,11,19-21H,3-10,12H2
InChIKeyBHHLRSNFWJWYMK-UHFFFAOYSA-N
MW331.39 g/mol
LogP0.68
Rot. Bonds2

About 1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododecane

1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododecane (PubChem CID 162536610) has the molecular formula C15H24F3N5 and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododecane
PubChem CID162536610
Molecular FormulaC15H24F3N5
Molecular Weight331.39 g/mol
Exact Mass331.20
IUPAC Name1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododecane
SMILESFC(F)(F)c1ccc(CN2CCNCCNCCNCC2)nc1
InChIInChI=1S/C15H24F3N5/c16-15(17,18)13-1-2-14(22-11-13)12-23-9-7-20-5-3-19-4-6-21-8-10-23/h1-2,11,19-21H,3-10,12H2
InChIKeyBHHLRSNFWJWYMK-UHFFFAOYSA-N
XLogP0.68
TPSA52.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododecane (CID 162536610) is 1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododecane is FC(F)(F)c1ccc(CN2CCNCCNCCNCC2)nc1.
What is the InChIKey of 1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododecane?
The InChIKey is BHHLRSNFWJWYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N5/c16-15(17,18)13-1-2-14(22-11-13)12-23-9-7-20-5-3-19-4-6-21-8-10-23/h1-2,11,19-21H,3-10,12H2.
What are the key properties of 1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododecane?
1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododecane has a molecular weight of 331.39 g/mol, XLogP of 0.68, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 162536610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).