trifluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]boranuide

C11H11BF3N2O- — CID 140582920

IUPACtrifluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]boranuide
SMILESCOc1cc([B-](F)(F)F)ccc1-n1cnc(C)c1
InChIInChI=1S/C11H11BF3N2O/c1-8-6-17(7-16-8)10-4-3-9(12(13,14)15)5-11(10)18-2/h3-7H,1-2H3/q-1
InChIKeyBSZKTFGEPQARCB-UHFFFAOYSA-N
MW255.03 g/mol
LogP2.24
Rot. Bonds3

About trifluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]boranuide

trifluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]boranuide (PubChem CID 140582920) has the molecular formula C11H11BF3N2O- and a molecular weight of 255.03 g/mol. Its IUPAC name is trifluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]boranuide
PubChem CID140582920
Molecular FormulaC11H11BF3N2O-
Molecular Weight255.03 g/mol
Exact Mass255.09
IUPAC Nametrifluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]boranuide
SMILESCOc1cc([B-](F)(F)F)ccc1-n1cnc(C)c1
InChIInChI=1S/C11H11BF3N2O/c1-8-6-17(7-16-8)10-4-3-9(12(13,14)15)5-11(10)18-2/h3-7H,1-2H3/q-1
InChIKeyBSZKTFGEPQARCB-UHFFFAOYSA-N
XLogP2.24
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.03
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-methoxy-4-(4-methylimidazol-1-yl)aniline
CID 144841192
[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanamine
CID 68592145
3-methoxy-4-(4-methylimidazol-1-yl)benzenesulfonyl chloride
CID 59591064
1-(4-but-1-en-2-yl-2-methoxyphenyl)-4-methylimidazole
CID 91094143
[fluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]phosphonic acid
CID 67549531
(E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 66838905
2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5-dimethyl-1H-imidazole
CID 66857127
3-methoxy-4-(4-methylimidazol-1-yl)benzohydrazide;dihydrochloride
CID 66607849
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-1H-1,2,4-triazole
CID 67797926
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
azane;1-[4-(4H-imidazol-2-yl)-2-methoxyphenyl]-4-methylimidazole
CID 158028310

Frequently Asked Questions

What is the IUPAC name of trifluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]boranuide?
The IUPAC name of trifluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]boranuide (CID 140582920) is trifluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]boranuide.
What is the SMILES notation for trifluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]boranuide?
The canonical SMILES for trifluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]boranuide is COc1cc([B-](F)(F)F)ccc1-n1cnc(C)c1.
What is the InChIKey of trifluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]boranuide?
The InChIKey is BSZKTFGEPQARCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BF3N2O/c1-8-6-17(7-16-8)10-4-3-9(12(13,14)15)5-11(10)18-2/h3-7H,1-2H3/q-1.
What are the key properties of trifluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]boranuide?
trifluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]boranuide has a molecular weight of 255.03 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]boranuide is sourced from PubChem (CID 140582920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).