1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane

C19H23F6N4+ — CID 162611283

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane
SMILESFC(F)(F)c1cc(C[N+]23CCN4CCN5CCN(CC2)C3C54)cc(C(F)(F)F)c1
InChIInChI=1S/C19H23F6N4/c20-18(21,22)14-9-13(10-15(11-14)19(23,24)25)12-29-7-5-27-2-1-26-3-4-28(6-8-29)17(29)16(26)27/h9-11,16-17H,1-8,12H2/q+1
InChIKeyZWGAFEYBWOAOPP-UHFFFAOYSA-N
MW421.41 g/mol
LogP2.65
Rot. Bonds2

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane (PubChem CID 162611283) has the molecular formula C19H23F6N4+ and a molecular weight of 421.41 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane
PubChem CID162611283
Molecular FormulaC19H23F6N4+
Molecular Weight421.41 g/mol
Exact Mass421.18
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane
SMILESFC(F)(F)c1cc(C[N+]23CCN4CCN5CCN(CC2)C3C54)cc(C(F)(F)F)c1
InChIInChI=1S/C19H23F6N4/c20-18(21,22)14-9-13(10-15(11-14)19(23,24)25)12-29-7-5-27-2-1-26-3-4-28(6-8-29)17(29)16(26)27/h9-11,16-17H,1-8,12H2/q+1
InChIKeyZWGAFEYBWOAOPP-UHFFFAOYSA-N
XLogP2.65
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane
CID 102126954
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 87929151
1-ethyl-3,5-bis(trifluoromethyl)benzene;methanamine
CID 142869600
1-[1,3-bis[3,5-bis(trifluoromethyl)phenyl]propyl]-4-cyclohexylpiperazine
CID 173316962
(2R,6S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine
CID 150641792
(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpiperazine
CID 95656913
2,4,6-tris(trifluoromethyl)pyridine
CID 14937918
1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;hydrobromide
CID 162568084
1-(azetidin-3-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 66202708
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-fluorophenyl)propyl]-4-cyclohexylpiperazine
CID 173317368
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]propan-2-one
CID 160671168
1,2-bis[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 172768218

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane (CID 162611283) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane is FC(F)(F)c1cc(C[N+]23CCN4CCN5CCN(CC2)C3C54)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane?
The InChIKey is ZWGAFEYBWOAOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F6N4/c20-18(21,22)14-9-13(10-15(11-14)19(23,24)25)12-29-7-5-27-2-1-26-3-4-28(6-8-29)17(29)16(26)27/h9-11,16-17H,1-8,12H2/q+1.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane has a molecular weight of 421.41 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane is sourced from PubChem (CID 162611283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).