2-[methyl(oxolan-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide

C13H17F3N4O — CID 79874807

IUPAC2-[methyl(oxolan-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1ccc(C(F)(F)F)nc1N(C)CC1CCCO1
InChIInChI=1S/C13H17F3N4O/c1-20(7-8-3-2-6-21-8)12-9(11(17)18)4-5-10(19-12)13(14,15)16/h4-5,8H,2-3,6-7H2,1H3,(H3,17,18)
InChIKeyGTXQPWMZQTVNRS-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.00
Rot. Bonds4

About 2-[methyl(oxolan-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide

2-[methyl(oxolan-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide (PubChem CID 79874807) has the molecular formula C13H17F3N4O and a molecular weight of 302.30 g/mol. Its IUPAC name is 2-[methyl(oxolan-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide.

Molecular Properties

Compound Name2-[methyl(oxolan-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide
PubChem CID79874807
Molecular FormulaC13H17F3N4O
Molecular Weight302.30 g/mol
Exact Mass302.14
IUPAC Name2-[methyl(oxolan-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1ccc(C(F)(F)F)nc1N(C)CC1CCCO1
InChIInChI=1S/C13H17F3N4O/c1-20(7-8-3-2-6-21-8)12-9(11(17)18)4-5-10(19-12)13(14,15)16/h4-5,8H,2-3,6-7H2,1H3,(H3,17,18)
InChIKeyGTXQPWMZQTVNRS-UHFFFAOYSA-N
XLogP2.00
TPSA75.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[methyl(oxolan-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide?
The IUPAC name of 2-[methyl(oxolan-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide (CID 79874807) is 2-[methyl(oxolan-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide.
What is the SMILES notation for 2-[methyl(oxolan-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide?
The canonical SMILES for 2-[methyl(oxolan-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide is [H]/N=C(\N)c1ccc(C(F)(F)F)nc1N(C)CC1CCCO1.
What is the InChIKey of 2-[methyl(oxolan-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide?
The InChIKey is GTXQPWMZQTVNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O/c1-20(7-8-3-2-6-21-8)12-9(11(17)18)4-5-10(19-12)13(14,15)16/h4-5,8H,2-3,6-7H2,1H3,(H3,17,18).
What are the key properties of 2-[methyl(oxolan-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide?
2-[methyl(oxolan-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide has a molecular weight of 302.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(oxolan-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide is sourced from PubChem (CID 79874807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).