1-[[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine

C13H12BrF3N4O — CID 168630950

IUPAC1-[[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine
SMILESCOc1c(Br)cc(C=Nn2cc(C)nc2N)cc1C(F)(F)F
InChIInChI=1S/C13H12BrF3N4O/c1-7-6-21(12(18)20-7)19-5-8-3-9(13(15,16)17)11(22-2)10(14)4-8/h3-6H,1-2H3,(H2,18,20)
InChIKeyMEBTUEGOKWEKDU-UHFFFAOYSA-N
MW377.16 g/mol
LogP3.45
Rot. Bonds3

About 1-[[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine

1-[[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine (PubChem CID 168630950) has the molecular formula C13H12BrF3N4O and a molecular weight of 377.16 g/mol. Its IUPAC name is 1-[[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine.

Molecular Properties

Compound Name1-[[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine
PubChem CID168630950
Molecular FormulaC13H12BrF3N4O
Molecular Weight377.16 g/mol
Exact Mass376.01
IUPAC Name1-[[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine
SMILESCOc1c(Br)cc(C=Nn2cc(C)nc2N)cc1C(F)(F)F
InChIInChI=1S/C13H12BrF3N4O/c1-7-6-21(12(18)20-7)19-5-8-3-9(13(15,16)17)11(22-2)10(14)4-8/h3-6H,1-2H3,(H2,18,20)
InChIKeyMEBTUEGOKWEKDU-UHFFFAOYSA-N
XLogP3.45
TPSA65.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.16
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630067
1-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168630451
1-[(3-bromo-4-methylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628600
1-[[4-bromo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168631150
1-[(3-bromo-5-methylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628683
1-[[2-methoxy-6-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168631247
1-[[2-bromo-4-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168628715
1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630629
1-[(5-bromo-3-iodo-2-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168630534
1-[[2,4-bis(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168628714
1-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168630518
1-[(6-methoxynaphthalen-2-yl)methylideneamino]-4-methylimidazol-2-amine
CID 168628492

Frequently Asked Questions

What is the IUPAC name of 1-[[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine?
The IUPAC name of 1-[[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine (CID 168630950) is 1-[[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine.
What is the SMILES notation for 1-[[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine?
The canonical SMILES for 1-[[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine is COc1c(Br)cc(C=Nn2cc(C)nc2N)cc1C(F)(F)F.
What is the InChIKey of 1-[[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine?
The InChIKey is MEBTUEGOKWEKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N4O/c1-7-6-21(12(18)20-7)19-5-8-3-9(13(15,16)17)11(22-2)10(14)4-8/h3-6H,1-2H3,(H2,18,20).
What are the key properties of 1-[[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine?
1-[[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine has a molecular weight of 377.16 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine is sourced from PubChem (CID 168630950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).