1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine

C13H13F3N4O2 — CID 168628638

IUPAC1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine
SMILESCOc1ccc(OC(F)(F)F)cc1C=Nn1cc(C)nc1N
InChIInChI=1S/C13H13F3N4O2/c1-8-7-20(12(17)19-8)18-6-9-5-10(22-13(14,15)16)3-4-11(9)21-2/h3-7H,1-2H3,(H2,17,19)
InChIKeyVSSIRXPKEVCFNK-UHFFFAOYSA-N
MW314.27 g/mol
LogP2.56
Rot. Bonds4

About 1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine

1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine (PubChem CID 168628638) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is 1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine.

Molecular Properties

Compound Name1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine
PubChem CID168628638
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC Name1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine
SMILESCOc1ccc(OC(F)(F)F)cc1C=Nn1cc(C)nc1N
InChIInChI=1S/C13H13F3N4O2/c1-8-7-20(12(17)19-8)18-6-9-5-10(22-13(14,15)16)3-4-11(9)21-2/h3-7H,1-2H3,(H2,17,19)
InChIKeyVSSIRXPKEVCFNK-UHFFFAOYSA-N
XLogP2.56
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine?
The IUPAC name of 1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine (CID 168628638) is 1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine.
What is the SMILES notation for 1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine?
The canonical SMILES for 1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine is COc1ccc(OC(F)(F)F)cc1C=Nn1cc(C)nc1N.
What is the InChIKey of 1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine?
The InChIKey is VSSIRXPKEVCFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c1-8-7-20(12(17)19-8)18-6-9-5-10(22-13(14,15)16)3-4-11(9)21-2/h3-7H,1-2H3,(H2,17,19).
What are the key properties of 1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine?
1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine has a molecular weight of 314.27 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine is sourced from PubChem (CID 168628638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).