2-[3-hydroxypropyl(propan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide

C13H19F3N4O — CID 79874812

IUPAC2-[3-hydroxypropyl(propan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1ccc(C(F)(F)F)nc1N(CCCO)C(C)C
InChIInChI=1S/C13H19F3N4O/c1-8(2)20(6-3-7-21)12-9(11(17)18)4-5-10(19-12)13(14,15)16/h4-5,8,21H,3,6-7H2,1-2H3,(H3,17,18)
InChIKeyVERSLNVJYJQWHO-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.98
Rot. Bonds6

About 2-[3-hydroxypropyl(propan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide

2-[3-hydroxypropyl(propan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide (PubChem CID 79874812) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-[3-hydroxypropyl(propan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide.

Molecular Properties

Compound Name2-[3-hydroxypropyl(propan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide
PubChem CID79874812
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name2-[3-hydroxypropyl(propan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1ccc(C(F)(F)F)nc1N(CCCO)C(C)C
InChIInChI=1S/C13H19F3N4O/c1-8(2)20(6-3-7-21)12-9(11(17)18)4-5-10(19-12)13(14,15)16/h4-5,8,21H,3,6-7H2,1-2H3,(H3,17,18)
InChIKeyVERSLNVJYJQWHO-UHFFFAOYSA-N
XLogP1.98
TPSA86.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.98
H-Bond Donors ≤ 53
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-[3-hydroxypropyl(propan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide?
The IUPAC name of 2-[3-hydroxypropyl(propan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide (CID 79874812) is 2-[3-hydroxypropyl(propan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide.
What is the SMILES notation for 2-[3-hydroxypropyl(propan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide?
The canonical SMILES for 2-[3-hydroxypropyl(propan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide is [H]/N=C(\N)c1ccc(C(F)(F)F)nc1N(CCCO)C(C)C.
What is the InChIKey of 2-[3-hydroxypropyl(propan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide?
The InChIKey is VERSLNVJYJQWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-8(2)20(6-3-7-21)12-9(11(17)18)4-5-10(19-12)13(14,15)16/h4-5,8,21H,3,6-7H2,1-2H3,(H3,17,18).
What are the key properties of 2-[3-hydroxypropyl(propan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide?
2-[3-hydroxypropyl(propan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide has a molecular weight of 304.32 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxypropyl(propan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide is sourced from PubChem (CID 79874812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).