methyl-bis[3-(trifluoromethyl)phenyl]borane;2-(2-phenylimidazol-1-yl)acetonitrile

C26H20BF6N3 — CID 88515272

IUPACmethyl-bis[3-(trifluoromethyl)phenyl]borane;2-(2-phenylimidazol-1-yl)acetonitrile
SMILESCB(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.N#CCn1ccnc1-c1ccccc1
InChIInChI=1S/C15H11BF6.C11H9N3/c1-16(12-6-2-4-10(8-12)14(17,18)19)13-7-3-5-11(9-13)15(20,21)22;12-6-8-14-9-7-13-11(14)10-4-2-1-3-5-10/h2-9H,1H3;1-5,7,9H,8H2
InChIKeyQEOHMQJIRKYMNH-UHFFFAOYSA-N
MW499.27 g/mol
LogP6.04
Rot. Bonds4

About methyl-bis[3-(trifluoromethyl)phenyl]borane;2-(2-phenylimidazol-1-yl)acetonitrile

methyl-bis[3-(trifluoromethyl)phenyl]borane;2-(2-phenylimidazol-1-yl)acetonitrile (PubChem CID 88515272) has the molecular formula C26H20BF6N3 and a molecular weight of 499.27 g/mol. Its IUPAC name is methyl-bis[3-(trifluoromethyl)phenyl]borane;2-(2-phenylimidazol-1-yl)acetonitrile.

Molecular Properties

Compound Namemethyl-bis[3-(trifluoromethyl)phenyl]borane;2-(2-phenylimidazol-1-yl)acetonitrile
PubChem CID88515272
Molecular FormulaC26H20BF6N3
Molecular Weight499.27 g/mol
Exact Mass499.17
IUPAC Namemethyl-bis[3-(trifluoromethyl)phenyl]borane;2-(2-phenylimidazol-1-yl)acetonitrile
SMILESCB(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.N#CCn1ccnc1-c1ccccc1
InChIInChI=1S/C15H11BF6.C11H9N3/c1-16(12-6-2-4-10(8-12)14(17,18)19)13-7-3-5-11(9-13)15(20,21)22;12-6-8-14-9-7-13-11(14)10-4-2-1-3-5-10/h2-9H,1H3;1-5,7,9H,8H2
InChIKeyQEOHMQJIRKYMNH-UHFFFAOYSA-N
XLogP6.04
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.27
LogP ≤ 56.04
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

2-(2-phenylimidazol-1-yl)acetonitrile
CID 58743635
2-[2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]acetonitrile
CID 82561680
2-methyl-3-(2-phenylimidazol-1-yl)propanenitrile
CID 55139509
1-(2,2-dimethylpropyl)-2-phenylimidazole
CID 21060212
3-[(2-phenylimidazol-1-yl)methyl]benzonitrile
CID 61071786
3-[[2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenol
CID 82560734
trifluoro-[3-(2-phenylimidazol-1-yl)prop-1-en-2-yl]boranuide
CID 106746348
2-[2-(2-iodophenyl)imidazol-1-yl]acetonitrile
CID 82561718
4-[(2-phenylimidazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 90494538
2-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazole
CID 63811781
1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-amine
CID 60861273
2-phenyl-3-(2-phenylimidazol-1-yl)propanenitrile
CID 64536556

Frequently Asked Questions

What is the IUPAC name of methyl-bis[3-(trifluoromethyl)phenyl]borane;2-(2-phenylimidazol-1-yl)acetonitrile?
The IUPAC name of methyl-bis[3-(trifluoromethyl)phenyl]borane;2-(2-phenylimidazol-1-yl)acetonitrile (CID 88515272) is methyl-bis[3-(trifluoromethyl)phenyl]borane;2-(2-phenylimidazol-1-yl)acetonitrile.
What is the SMILES notation for methyl-bis[3-(trifluoromethyl)phenyl]borane;2-(2-phenylimidazol-1-yl)acetonitrile?
The canonical SMILES for methyl-bis[3-(trifluoromethyl)phenyl]borane;2-(2-phenylimidazol-1-yl)acetonitrile is CB(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.N#CCn1ccnc1-c1ccccc1.
What is the InChIKey of methyl-bis[3-(trifluoromethyl)phenyl]borane;2-(2-phenylimidazol-1-yl)acetonitrile?
The InChIKey is QEOHMQJIRKYMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BF6.C11H9N3/c1-16(12-6-2-4-10(8-12)14(17,18)19)13-7-3-5-11(9-13)15(20,21)22;12-6-8-14-9-7-13-11(14)10-4-2-1-3-5-10/h2-9H,1H3;1-5,7,9H,8H2.
What are the key properties of methyl-bis[3-(trifluoromethyl)phenyl]borane;2-(2-phenylimidazol-1-yl)acetonitrile?
methyl-bis[3-(trifluoromethyl)phenyl]borane;2-(2-phenylimidazol-1-yl)acetonitrile has a molecular weight of 499.27 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-bis[3-(trifluoromethyl)phenyl]borane;2-(2-phenylimidazol-1-yl)acetonitrile is sourced from PubChem (CID 88515272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).