1-[(2-ethynyl-6-fluorophenyl)methylideneamino]-4-methylimidazol-2-amine

C13H11FN4 — CID 168630860

IUPAC1-[(2-ethynyl-6-fluorophenyl)methylideneamino]-4-methylimidazol-2-amine
SMILESC#Cc1cccc(F)c1C=Nn1cc(C)nc1N
InChIInChI=1S/C13H11FN4/c1-3-10-5-4-6-12(14)11(10)7-16-18-8-9(2)17-13(18)15/h1,4-8H,2H3,(H2,15,17)
InChIKeyZVLSGNNBHOSORQ-UHFFFAOYSA-N
MW242.26 g/mol
LogP1.78
Rot. Bonds2

About 1-[(2-ethynyl-6-fluorophenyl)methylideneamino]-4-methylimidazol-2-amine

1-[(2-ethynyl-6-fluorophenyl)methylideneamino]-4-methylimidazol-2-amine (PubChem CID 168630860) has the molecular formula C13H11FN4 and a molecular weight of 242.26 g/mol. Its IUPAC name is 1-[(2-ethynyl-6-fluorophenyl)methylideneamino]-4-methylimidazol-2-amine.

Molecular Properties

Compound Name1-[(2-ethynyl-6-fluorophenyl)methylideneamino]-4-methylimidazol-2-amine
PubChem CID168630860
Molecular FormulaC13H11FN4
Molecular Weight242.26 g/mol
Exact Mass242.10
IUPAC Name1-[(2-ethynyl-6-fluorophenyl)methylideneamino]-4-methylimidazol-2-amine
SMILESC#Cc1cccc(F)c1C=Nn1cc(C)nc1N
InChIInChI=1S/C13H11FN4/c1-3-10-5-4-6-12(14)11(10)7-16-18-8-9(2)17-13(18)15/h1,4-8H,2H3,(H2,15,17)
InChIKeyZVLSGNNBHOSORQ-UHFFFAOYSA-N
XLogP1.78
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethynyl-6-fluorophenyl)methylideneamino]-4-methylimidazol-2-amine?
The IUPAC name of 1-[(2-ethynyl-6-fluorophenyl)methylideneamino]-4-methylimidazol-2-amine (CID 168630860) is 1-[(2-ethynyl-6-fluorophenyl)methylideneamino]-4-methylimidazol-2-amine.
What is the SMILES notation for 1-[(2-ethynyl-6-fluorophenyl)methylideneamino]-4-methylimidazol-2-amine?
The canonical SMILES for 1-[(2-ethynyl-6-fluorophenyl)methylideneamino]-4-methylimidazol-2-amine is C#Cc1cccc(F)c1C=Nn1cc(C)nc1N.
What is the InChIKey of 1-[(2-ethynyl-6-fluorophenyl)methylideneamino]-4-methylimidazol-2-amine?
The InChIKey is ZVLSGNNBHOSORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4/c1-3-10-5-4-6-12(14)11(10)7-16-18-8-9(2)17-13(18)15/h1,4-8H,2H3,(H2,15,17).
What are the key properties of 1-[(2-ethynyl-6-fluorophenyl)methylideneamino]-4-methylimidazol-2-amine?
1-[(2-ethynyl-6-fluorophenyl)methylideneamino]-4-methylimidazol-2-amine has a molecular weight of 242.26 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethynyl-6-fluorophenyl)methylideneamino]-4-methylimidazol-2-amine is sourced from PubChem (CID 168630860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).