1-(methoxymethyl)imidazole;phenyl-(3-propan-2-ylsulfanylphenyl)-(5,5,5-trifluoropent-3-enyl)borane

C25H30BF3N2OS — CID 67927360

IUPAC1-(methoxymethyl)imidazole;phenyl-(3-propan-2-ylsulfanylphenyl)-(5,5,5-trifluoropent-3-enyl)borane
SMILESCC(C)Sc1cccc(B(CCC=CC(F)(F)F)c2ccccc2)c1.COCn1ccnc1
InChIInChI=1S/C20H22BF3S.C5H8N2O/c1-16(2)25-19-12-8-11-18(15-19)21(17-9-4-3-5-10-17)14-7-6-13-20(22,23)24;1-8-5-7-3-2-6-4-7/h3-6,8-13,15-16H,7,14H2,1-2H3;2-4H,5H2,1H3
InChIKeyQBNQNHAGYGGSJK-UHFFFAOYSA-N
MW474.40 g/mol
LogP5.79
Rot. Bonds9

About 1-(methoxymethyl)imidazole;phenyl-(3-propan-2-ylsulfanylphenyl)-(5,5,5-trifluoropent-3-enyl)borane

1-(methoxymethyl)imidazole;phenyl-(3-propan-2-ylsulfanylphenyl)-(5,5,5-trifluoropent-3-enyl)borane (PubChem CID 67927360) has the molecular formula C25H30BF3N2OS and a molecular weight of 474.40 g/mol. Its IUPAC name is 1-(methoxymethyl)imidazole;phenyl-(3-propan-2-ylsulfanylphenyl)-(5,5,5-trifluoropent-3-enyl)borane.

Molecular Properties

Compound Name1-(methoxymethyl)imidazole;phenyl-(3-propan-2-ylsulfanylphenyl)-(5,5,5-trifluoropent-3-enyl)borane
PubChem CID67927360
Molecular FormulaC25H30BF3N2OS
Molecular Weight474.40 g/mol
Exact Mass474.21
IUPAC Name1-(methoxymethyl)imidazole;phenyl-(3-propan-2-ylsulfanylphenyl)-(5,5,5-trifluoropent-3-enyl)borane
SMILESCC(C)Sc1cccc(B(CCC=CC(F)(F)F)c2ccccc2)c1.COCn1ccnc1
InChIInChI=1S/C20H22BF3S.C5H8N2O/c1-16(2)25-19-12-8-11-18(15-19)21(17-9-4-3-5-10-17)14-7-6-13-20(22,23)24;1-8-5-7-3-2-6-4-7/h3-6,8-13,15-16H,7,14H2,1-2H3;2-4H,5H2,1H3
InChIKeyQBNQNHAGYGGSJK-UHFFFAOYSA-N
XLogP5.79
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.40
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)imidazole;phenyl-(3-propan-2-ylsulfanylphenyl)-(5,5,5-trifluoropent-3-enyl)borane?
The IUPAC name of 1-(methoxymethyl)imidazole;phenyl-(3-propan-2-ylsulfanylphenyl)-(5,5,5-trifluoropent-3-enyl)borane (CID 67927360) is 1-(methoxymethyl)imidazole;phenyl-(3-propan-2-ylsulfanylphenyl)-(5,5,5-trifluoropent-3-enyl)borane.
What is the SMILES notation for 1-(methoxymethyl)imidazole;phenyl-(3-propan-2-ylsulfanylphenyl)-(5,5,5-trifluoropent-3-enyl)borane?
The canonical SMILES for 1-(methoxymethyl)imidazole;phenyl-(3-propan-2-ylsulfanylphenyl)-(5,5,5-trifluoropent-3-enyl)borane is CC(C)Sc1cccc(B(CCC=CC(F)(F)F)c2ccccc2)c1.COCn1ccnc1.
What is the InChIKey of 1-(methoxymethyl)imidazole;phenyl-(3-propan-2-ylsulfanylphenyl)-(5,5,5-trifluoropent-3-enyl)borane?
The InChIKey is QBNQNHAGYGGSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BF3S.C5H8N2O/c1-16(2)25-19-12-8-11-18(15-19)21(17-9-4-3-5-10-17)14-7-6-13-20(22,23)24;1-8-5-7-3-2-6-4-7/h3-6,8-13,15-16H,7,14H2,1-2H3;2-4H,5H2,1H3.
What are the key properties of 1-(methoxymethyl)imidazole;phenyl-(3-propan-2-ylsulfanylphenyl)-(5,5,5-trifluoropent-3-enyl)borane?
1-(methoxymethyl)imidazole;phenyl-(3-propan-2-ylsulfanylphenyl)-(5,5,5-trifluoropent-3-enyl)borane has a molecular weight of 474.40 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)imidazole;phenyl-(3-propan-2-ylsulfanylphenyl)-(5,5,5-trifluoropent-3-enyl)borane is sourced from PubChem (CID 67927360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).