acetonitrile;ethylidyneazaniumyl-tris[2-(trifluoromethyl)phenyl]boranuide

C25H18BF9N2 — CID 139203148

IUPACacetonitrile;ethylidyneazaniumyl-tris[2-(trifluoromethyl)phenyl]boranuide
SMILESCC#N.CC#[N+][B-](c1ccccc1C(F)(F)F)(c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F
InChIInChI=1S/C23H15BF9N.C2H3N/c1-2-34-24(18-12-6-3-9-15(18)21(25,26)27,19-13-7-4-10-16(19)22(28,29)30)20-14-8-5-11-17(20)23(31,32)33;1-2-3/h3-14H,1H3;1H3
InChIKeyLQZGBHSZQYRDSL-UHFFFAOYSA-N
MW528.23 g/mol
LogP6.59
Rot. Bonds3

About acetonitrile;ethylidyneazaniumyl-tris[2-(trifluoromethyl)phenyl]boranuide

acetonitrile;ethylidyneazaniumyl-tris[2-(trifluoromethyl)phenyl]boranuide (PubChem CID 139203148) has the molecular formula C25H18BF9N2 and a molecular weight of 528.23 g/mol. Its IUPAC name is acetonitrile;ethylidyneazaniumyl-tris[2-(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Nameacetonitrile;ethylidyneazaniumyl-tris[2-(trifluoromethyl)phenyl]boranuide
PubChem CID139203148
Molecular FormulaC25H18BF9N2
Molecular Weight528.23 g/mol
Exact Mass528.14
IUPAC Nameacetonitrile;ethylidyneazaniumyl-tris[2-(trifluoromethyl)phenyl]boranuide
SMILESCC#N.CC#[N+][B-](c1ccccc1C(F)(F)F)(c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F
InChIInChI=1S/C23H15BF9N.C2H3N/c1-2-34-24(18-12-6-3-9-15(18)21(25,26)27,19-13-7-4-10-16(19)22(28,29)30)20-14-8-5-11-17(20)23(31,32)33;1-2-3/h3-14H,1H3;1H3
InChIKeyLQZGBHSZQYRDSL-UHFFFAOYSA-N
XLogP6.59
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.23
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze acetonitrile;ethylidyneazaniumyl-tris[2-(trifluoromethyl)phenyl]boranuide 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

lithium tri(propan-2-yloxy)-[2-(trifluoromethyl)phenyl]boranuide
CID 134064070
bis(acetonitrile);1,1'-biphenyl
CID 175366291
2,2-dichloro-3-[2-(trifluoromethyl)phenyl]propanenitrile
CID 54101438
[2-(trifluoromethyl)phenyl]cyanamide
CID 12503114
1-chloro-2-(trifluoromethyl)benzene thiocyanate
CID 86593094
ethylcyclopropane;2-(trifluoromethyl)benzonitrile
CID 157032231
3-methyl-2,6-diphenyl-5-(trifluoromethyl)benzonitrile
CID 89254564
2-chloro-6-(trifluoromethyl)benzonitrile
CID 10867457
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
ethane;2-(trifluoromethyl)phenol
CID 142291947
acetonitrile;biphenylene
CID 23213528
propanenitrile;3-[2-(trifluoromethyl)phenyl]propanenitrile
CID 163942227

Frequently Asked Questions

What is the IUPAC name of acetonitrile;ethylidyneazaniumyl-tris[2-(trifluoromethyl)phenyl]boranuide?
The IUPAC name of acetonitrile;ethylidyneazaniumyl-tris[2-(trifluoromethyl)phenyl]boranuide (CID 139203148) is acetonitrile;ethylidyneazaniumyl-tris[2-(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for acetonitrile;ethylidyneazaniumyl-tris[2-(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for acetonitrile;ethylidyneazaniumyl-tris[2-(trifluoromethyl)phenyl]boranuide is CC#N.CC#[N+][B-](c1ccccc1C(F)(F)F)(c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F.
What is the InChIKey of acetonitrile;ethylidyneazaniumyl-tris[2-(trifluoromethyl)phenyl]boranuide?
The InChIKey is LQZGBHSZQYRDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BF9N.C2H3N/c1-2-34-24(18-12-6-3-9-15(18)21(25,26)27,19-13-7-4-10-16(19)22(28,29)30)20-14-8-5-11-17(20)23(31,32)33;1-2-3/h3-14H,1H3;1H3.
What are the key properties of acetonitrile;ethylidyneazaniumyl-tris[2-(trifluoromethyl)phenyl]boranuide?
acetonitrile;ethylidyneazaniumyl-tris[2-(trifluoromethyl)phenyl]boranuide has a molecular weight of 528.23 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;ethylidyneazaniumyl-tris[2-(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139203148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).