1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C12H22F3N5 — CID 109473311

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC1CN2CCN1CC2
InChIInChI=1S/C12H22F3N5/c1-16-11(17-3-2-12(13,14)15)18-8-10-9-19-4-6-20(10)7-5-19/h10H,2-9H2,1H3,(H2,16,17,18)
InChIKeyDCWVGKSWYDJWLL-UHFFFAOYSA-N
MW293.34 g/mol
LogP0.10
Rot. Bonds4

About 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109473311) has the molecular formula C12H22F3N5 and a molecular weight of 293.34 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109473311
Molecular FormulaC12H22F3N5
Molecular Weight293.34 g/mol
Exact Mass293.18
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC1CN2CCN1CC2
InChIInChI=1S/C12H22F3N5/c1-16-11(17-3-2-12(13,14)15)18-8-10-9-19-4-6-20(10)7-5-19/h10H,2-9H2,1H3,(H2,16,17,18)
InChIKeyDCWVGKSWYDJWLL-UHFFFAOYSA-N
XLogP0.10
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376154
N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376155
N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376301
N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376375
N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376402
N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376403
N,N'-diethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376409
N-ethyl-N'-propyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376455
N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376663
N-ethyl-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376689
N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376714
N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376715

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109473311) is 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCC1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is DCWVGKSWYDJWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N5/c1-16-11(17-3-2-12(13,14)15)18-8-10-9-19-4-6-20(10)7-5-19/h10H,2-9H2,1H3,(H2,16,17,18).
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 293.34 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109473311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).