3-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzenecarboximidamide

C12H16F3N3 — CID 64566293

IUPAC3-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)CCC(F)(F)F)c1
InChIInChI=1S/C12H16F3N3/c1-18(6-5-12(13,14)15)8-9-3-2-4-10(7-9)11(16)17/h2-4,7H,5-6,8H2,1H3,(H3,16,17)
InChIKeyHWGSHFOTXLKKKF-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.35
Rot. Bonds5

About 3-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzenecarboximidamide

3-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzenecarboximidamide (PubChem CID 64566293) has the molecular formula C12H16F3N3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 3-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzenecarboximidamide
PubChem CID64566293
Molecular FormulaC12H16F3N3
Molecular Weight259.27 g/mol
Exact Mass259.13
IUPAC Name3-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)CCC(F)(F)F)c1
InChIInChI=1S/C12H16F3N3/c1-18(6-5-12(13,14)15)8-9-3-2-4-10(7-9)11(16)17/h2-4,7H,5-6,8H2,1H3,(H3,16,17)
InChIKeyHWGSHFOTXLKKKF-UHFFFAOYSA-N
XLogP2.35
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-[[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]methyl]benzenecarboximidamide
CID 62966526
3-[[methyl(pentyl)amino]methyl]benzenecarboximidamide
CID 43294977
3-[[(3,5-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 105403802
3-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzenecarboximidamide
CID 106725441
3-[[(2,6-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 114930355
3-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]benzenecarboximidamide
CID 63207200
3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarboximidamide
CID 82926171
3-[[(3-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 103038171
3-[[(2-bromo-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 62967389
3-[[(2-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 62968244
3-[[(5-fluoropyrimidin-2-yl)-methylamino]methyl]benzenecarboximidamide
CID 104606162
3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarboximidamide
CID 63236274

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzenecarboximidamide (CID 64566293) is 3-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN(C)CCC(F)(F)F)c1.
What is the InChIKey of 3-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzenecarboximidamide?
The InChIKey is HWGSHFOTXLKKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3/c1-18(6-5-12(13,14)15)8-9-3-2-4-10(7-9)11(16)17/h2-4,7H,5-6,8H2,1H3,(H3,16,17).
What are the key properties of 3-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzenecarboximidamide?
3-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzenecarboximidamide has a molecular weight of 259.27 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 64566293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).