[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-(trifluoromethyl)phenyl]boronic acid

C12H12BF3N4O2 — CID 168629703

IUPAC[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-(trifluoromethyl)phenyl]boronic acid
SMILESCc1cn(N=Cc2ccc(B(O)O)cc2C(F)(F)F)c(N)n1
InChIInChI=1S/C12H12BF3N4O2/c1-7-6-20(11(17)19-7)18-5-8-2-3-9(13(21)22)4-10(8)12(14,15)16/h2-6,21-22H,1H3,(H2,17,19)
InChIKeyDNVULHQSUSHULC-UHFFFAOYSA-N
MW312.06 g/mol
LogP0.35
Rot. Bonds3

About [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-(trifluoromethyl)phenyl]boronic acid

[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-(trifluoromethyl)phenyl]boronic acid (PubChem CID 168629703) has the molecular formula C12H12BF3N4O2 and a molecular weight of 312.06 g/mol. Its IUPAC name is [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-(trifluoromethyl)phenyl]boronic acid
PubChem CID168629703
Molecular FormulaC12H12BF3N4O2
Molecular Weight312.06 g/mol
Exact Mass312.10
IUPAC Name[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-(trifluoromethyl)phenyl]boronic acid
SMILESCc1cn(N=Cc2ccc(B(O)O)cc2C(F)(F)F)c(N)n1
InChIInChI=1S/C12H12BF3N4O2/c1-7-6-20(11(17)19-7)18-5-8-2-3-9(13(21)22)4-10(8)12(14,15)16/h2-6,21-22H,1H3,(H2,17,19)
InChIKeyDNVULHQSUSHULC-UHFFFAOYSA-N
XLogP0.35
TPSA96.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.06
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-(trifluoromethyl)phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[2,4-bis(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168628714
1-[[2-bromo-4-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168628715
1-[(2,4-difluorophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628497
1-[[3-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630067
1-[[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630950
1-[(3-bromo-2,4-difluorophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168630140
1-[[2-amino-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168631136
6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-bromo-3-fluorophenol
CID 168631311
1-[[2-methoxy-6-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168631247
1-[(3-chloro-2,4-difluorophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628790
1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168628638
2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-4-(4-fluorophenyl)phenol
CID 168631348

Frequently Asked Questions

What is the IUPAC name of [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-(trifluoromethyl)phenyl]boronic acid (CID 168629703) is [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-(trifluoromethyl)phenyl]boronic acid is Cc1cn(N=Cc2ccc(B(O)O)cc2C(F)(F)F)c(N)n1.
What is the InChIKey of [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is DNVULHQSUSHULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BF3N4O2/c1-7-6-20(11(17)19-7)18-5-8-2-3-9(13(21)22)4-10(8)12(14,15)16/h2-6,21-22H,1H3,(H2,17,19).
What are the key properties of [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-(trifluoromethyl)phenyl]boronic acid?
[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 312.06 g/mol, XLogP of 0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 168629703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).