lithium tri(propan-2-yloxy)-[2-(trifluoromethyl)phenyl]boranuide

C16H25BF3LiO3 — CID 134064070

IUPAClithium tri(propan-2-yloxy)-[2-(trifluoromethyl)phenyl]boranuide
SMILESCC(C)O[B-](OC(C)C)(OC(C)C)c1ccccc1C(F)(F)F.[Li+]
InChIInChI=1S/C16H25BF3O3.Li/c1-11(2)21-17(22-12(3)4,23-13(5)6)15-10-8-7-9-14(15)16(18,19)20;/h7-13H,1-6H3;/q-1;+1
InChIKeyDZKNCVZEKWGXQB-UHFFFAOYSA-N
MW340.12 g/mol
LogP1.13
Rot. Bonds7

About lithium tri(propan-2-yloxy)-[2-(trifluoromethyl)phenyl]boranuide

lithium tri(propan-2-yloxy)-[2-(trifluoromethyl)phenyl]boranuide (PubChem CID 134064070) has the molecular formula C16H25BF3LiO3 and a molecular weight of 340.12 g/mol. Its IUPAC name is lithium tri(propan-2-yloxy)-[2-(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namelithium tri(propan-2-yloxy)-[2-(trifluoromethyl)phenyl]boranuide
PubChem CID134064070
Molecular FormulaC16H25BF3LiO3
Molecular Weight340.12 g/mol
Exact Mass340.20
IUPAC Namelithium tri(propan-2-yloxy)-[2-(trifluoromethyl)phenyl]boranuide
SMILESCC(C)O[B-](OC(C)C)(OC(C)C)c1ccccc1C(F)(F)F.[Li+]
InChIInChI=1S/C16H25BF3O3.Li/c1-11(2)21-17(22-12(3)4,23-13(5)6)15-10-8-7-9-14(15)16(18,19)20;/h7-13H,1-6H3;/q-1;+1
InChIKeyDZKNCVZEKWGXQB-UHFFFAOYSA-N
XLogP1.13
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.12
LogP ≤ 51.13
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

1-[2-(trifluoromethyl)phenyl]ethyl trifluoromethanesulfonate
CID 102621523
ethane;2-(trifluoromethyl)phenol
CID 142291947
ethane;1-fluoro-2-(trifluoromethyl)benzene;2-methylpropane
CID 142299997
2-(trifluoromethyl)phenol
CID 162212145
3-amino-2-[2-(trifluoromethyl)phenyl]butan-2-ol
CID 105492277
(1S,2S)-1-amino-1-[2-(trifluoromethyl)phenyl]propan-2-ol
CID 131376163
1-chloroethyl [2-(trifluoromethyl)phenyl] carbonate
CID 86731840
1-(1-bromoethyl)-2-(trifluoromethyl)benzene
CID 2775621
3-[propan-2-yl-[2-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 60830546
acetonitrile;ethylidyneazaniumyl-tris[2-(trifluoromethyl)phenyl]boranuide
CID 139203148
1-[2-(trifluoromethyl)phenyl]ethyl hydrogen carbonate
CID 67316617
N-[(2R)-pentan-2-yl]-2-(trifluoromethyl)benzamide
CID 92850424

Frequently Asked Questions

What is the IUPAC name of lithium tri(propan-2-yloxy)-[2-(trifluoromethyl)phenyl]boranuide?
The IUPAC name of lithium tri(propan-2-yloxy)-[2-(trifluoromethyl)phenyl]boranuide (CID 134064070) is lithium tri(propan-2-yloxy)-[2-(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for lithium tri(propan-2-yloxy)-[2-(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for lithium tri(propan-2-yloxy)-[2-(trifluoromethyl)phenyl]boranuide is CC(C)O[B-](OC(C)C)(OC(C)C)c1ccccc1C(F)(F)F.[Li+].
What is the InChIKey of lithium tri(propan-2-yloxy)-[2-(trifluoromethyl)phenyl]boranuide?
The InChIKey is DZKNCVZEKWGXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BF3O3.Li/c1-11(2)21-17(22-12(3)4,23-13(5)6)15-10-8-7-9-14(15)16(18,19)20;/h7-13H,1-6H3;/q-1;+1.
What are the key properties of lithium tri(propan-2-yloxy)-[2-(trifluoromethyl)phenyl]boranuide?
lithium tri(propan-2-yloxy)-[2-(trifluoromethyl)phenyl]boranuide has a molecular weight of 340.12 g/mol, XLogP of 1.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium tri(propan-2-yloxy)-[2-(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 134064070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).