3-[propan-2-yl-[4-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide

C12H17F3N4 — CID 66328661

IUPAC3-[propan-2-yl-[4-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide
SMILES[H]/N=C(\N)CCN(c1cc(C(F)(F)F)ccn1)C(C)C
InChIInChI=1S/C12H17F3N4/c1-8(2)19(6-4-10(16)17)11-7-9(3-5-18-11)12(13,14)15/h3,5,7-8H,4,6H2,1-2H3,(H3,16,17)
InChIKeyMPTNVODOQBXCSO-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.64
Rot. Bonds5

About 3-[propan-2-yl-[4-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide

3-[propan-2-yl-[4-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide (PubChem CID 66328661) has the molecular formula C12H17F3N4 and a molecular weight of 274.29 g/mol. Its IUPAC name is 3-[propan-2-yl-[4-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide.

Molecular Properties

Compound Name3-[propan-2-yl-[4-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide
PubChem CID66328661
Molecular FormulaC12H17F3N4
Molecular Weight274.29 g/mol
Exact Mass274.14
IUPAC Name3-[propan-2-yl-[4-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide
SMILES[H]/N=C(\N)CCN(c1cc(C(F)(F)F)ccn1)C(C)C
InChIInChI=1S/C12H17F3N4/c1-8(2)19(6-4-10(16)17)11-7-9(3-5-18-11)12(13,14)15/h3,5,7-8H,4,6H2,1-2H3,(H3,16,17)
InChIKeyMPTNVODOQBXCSO-UHFFFAOYSA-N
XLogP2.64
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl-[4-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide?
The IUPAC name of 3-[propan-2-yl-[4-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide (CID 66328661) is 3-[propan-2-yl-[4-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide.
What is the SMILES notation for 3-[propan-2-yl-[4-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide?
The canonical SMILES for 3-[propan-2-yl-[4-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide is [H]/N=C(\N)CCN(c1cc(C(F)(F)F)ccn1)C(C)C.
What is the InChIKey of 3-[propan-2-yl-[4-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide?
The InChIKey is MPTNVODOQBXCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4/c1-8(2)19(6-4-10(16)17)11-7-9(3-5-18-11)12(13,14)15/h3,5,7-8H,4,6H2,1-2H3,(H3,16,17).
What are the key properties of 3-[propan-2-yl-[4-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide?
3-[propan-2-yl-[4-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide has a molecular weight of 274.29 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-[4-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide is sourced from PubChem (CID 66328661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).