2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanimidamide

C13H22F3N3 — CID 103370744

IUPAC2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(CN(C)CC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C13H22F3N3/c1-19(7-11(12(17)18)13(14,15)16)6-10-5-8-2-3-9(10)4-8/h8-11H,2-7H2,1H3,(H3,17,18)
InChIKeyZQUGLHGYLHBQBD-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.47
Rot. Bonds5

About 2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanimidamide

2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanimidamide (PubChem CID 103370744) has the molecular formula C13H22F3N3 and a molecular weight of 277.33 g/mol. Its IUPAC name is 2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanimidamide.

Molecular Properties

Compound Name2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanimidamide
PubChem CID103370744
Molecular FormulaC13H22F3N3
Molecular Weight277.33 g/mol
Exact Mass277.18
IUPAC Name2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(CN(C)CC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C13H22F3N3/c1-19(7-11(12(17)18)13(14,15)16)6-10-5-8-2-3-9(10)4-8/h8-11H,2-7H2,1H3,(H3,17,18)
InChIKeyZQUGLHGYLHBQBD-UHFFFAOYSA-N
XLogP2.47
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanimidamide?
The IUPAC name of 2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanimidamide (CID 103370744) is 2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanimidamide.
What is the SMILES notation for 2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanimidamide?
The canonical SMILES for 2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanimidamide is [H]/N=C(\N)C(CN(C)CC1CC2CCC1C2)C(F)(F)F.
What is the InChIKey of 2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanimidamide?
The InChIKey is ZQUGLHGYLHBQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3/c1-19(7-11(12(17)18)13(14,15)16)6-10-5-8-2-3-9(10)4-8/h8-11H,2-7H2,1H3,(H3,17,18).
What are the key properties of 2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanimidamide?
2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanimidamide has a molecular weight of 277.33 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanimidamide is sourced from PubChem (CID 103370744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).