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

C12H12F3N5O — CID 168631136

IUPAC1-[[2-amino-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine
SMILESCc1cn(N=Cc2cc(OC(F)(F)F)ccc2N)c(N)n1
InChIInChI=1S/C12H12F3N5O/c1-7-6-20(11(17)19-7)18-5-8-4-9(2-3-10(8)16)21-12(13,14)15/h2-6H,16H2,1H3,(H2,17,19)
InChIKeySRSMYUGCIBAOGB-UHFFFAOYSA-N
MW299.26 g/mol
LogP2.14
Rot. Bonds3

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

1-[[2-amino-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine (PubChem CID 168631136) has the molecular formula C12H12F3N5O and a molecular weight of 299.26 g/mol. Its IUPAC name is 1-[[2-amino-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine.

Molecular Properties

Compound Name1-[[2-amino-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine
PubChem CID168631136
Molecular FormulaC12H12F3N5O
Molecular Weight299.26 g/mol
Exact Mass299.10
IUPAC Name1-[[2-amino-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine
SMILESCc1cn(N=Cc2cc(OC(F)(F)F)ccc2N)c(N)n1
InChIInChI=1S/C12H12F3N5O/c1-7-6-20(11(17)19-7)18-5-8-4-9(2-3-10(8)16)21-12(13,14)15/h2-6H,16H2,1H3,(H2,17,19)
InChIKeySRSMYUGCIBAOGB-UHFFFAOYSA-N
XLogP2.14
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-amino-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine?
The IUPAC name of 1-[[2-amino-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine (CID 168631136) is 1-[[2-amino-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine.
What is the SMILES notation for 1-[[2-amino-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine?
The canonical SMILES for 1-[[2-amino-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine is Cc1cn(N=Cc2cc(OC(F)(F)F)ccc2N)c(N)n1.
What is the InChIKey of 1-[[2-amino-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine?
The InChIKey is SRSMYUGCIBAOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O/c1-7-6-20(11(17)19-7)18-5-8-4-9(2-3-10(8)16)21-12(13,14)15/h2-6H,16H2,1H3,(H2,17,19).
What are the key properties of 1-[[2-amino-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine?
1-[[2-amino-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine has a molecular weight of 299.26 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-amino-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine is sourced from PubChem (CID 168631136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).