[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]-trifluoroboranuide

C11H11BF3N4- — CID 168628704

IUPAC[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]-trifluoroboranuide
SMILESCc1cn(N=Cc2ccc([B-](F)(F)F)cc2)c(N)n1
InChIInChI=1S/C11H11BF3N4/c1-8-7-19(11(16)18-8)17-6-9-2-4-10(5-3-9)12(13,14)15/h2-7H,1H3,(H2,16,18)/q-1
InChIKeyLECZUADVYUBTOW-UHFFFAOYSA-N
MW267.04 g/mol
LogP1.71
Rot. Bonds3

About [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]-trifluoroboranuide

[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]-trifluoroboranuide (PubChem CID 168628704) has the molecular formula C11H11BF3N4- and a molecular weight of 267.04 g/mol. Its IUPAC name is [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]-trifluoroboranuide
PubChem CID168628704
Molecular FormulaC11H11BF3N4-
Molecular Weight267.04 g/mol
Exact Mass267.10
IUPAC Name[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]-trifluoroboranuide
SMILESCc1cn(N=Cc2ccc([B-](F)(F)F)cc2)c(N)n1
InChIInChI=1S/C11H11BF3N4/c1-8-7-19(11(16)18-8)17-6-9-2-4-10(5-3-9)12(13,14)15/h2-7H,1H3,(H2,16,18)/q-1
InChIKeyLECZUADVYUBTOW-UHFFFAOYSA-N
XLogP1.71
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.04
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromo-4-methylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628600
4-methyl-1-[[4-(N-methylanilino)phenyl]methylideneamino]imidazol-2-amine
CID 168628875
4-methyl-1-[(2-methylindazol-6-yl)methylideneamino]imidazol-2-amine
CID 168630728
4-methyl-1-[[4-(2-methylpropylsulfanyl)phenyl]methylideneamino]imidazol-2-amine
CID 168630371
1-[(3,6-dichloro-2-fluorophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628758
1-[(6-methoxynaphthalen-2-yl)methylideneamino]-4-methylimidazol-2-amine
CID 168628492
4-methyl-1-[(4-nonoxyphenyl)methylideneamino]imidazol-2-amine
CID 168628762
[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] propanoate
CID 168630051
4-methyl-1-[[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]imidazol-2-amine
CID 168631115
1-[(4-chloro-3-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628669
4-methyl-1-[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]imidazol-2-amine
CID 168631069
1-[[4-(2-chlorophenoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629560

Frequently Asked Questions

What is the IUPAC name of [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]-trifluoroboranuide?
The IUPAC name of [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]-trifluoroboranuide (CID 168628704) is [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]-trifluoroboranuide.
What is the SMILES notation for [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]-trifluoroboranuide?
The canonical SMILES for [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]-trifluoroboranuide is Cc1cn(N=Cc2ccc([B-](F)(F)F)cc2)c(N)n1.
What is the InChIKey of [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]-trifluoroboranuide?
The InChIKey is LECZUADVYUBTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BF3N4/c1-8-7-19(11(16)18-8)17-6-9-2-4-10(5-3-9)12(13,14)15/h2-7H,1H3,(H2,16,18)/q-1.
What are the key properties of [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]-trifluoroboranuide?
[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]-trifluoroboranuide has a molecular weight of 267.04 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]-trifluoroboranuide is sourced from PubChem (CID 168628704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).