2,2,3,3-tetramethyl-1-[4-(trifluoromethyl)phenoxy]borirane

C13H16BF3O — CID 144628017

IUPAC2,2,3,3-tetramethyl-1-[4-(trifluoromethyl)phenoxy]borirane
SMILESCC1(C)B(Oc2ccc(C(F)(F)F)cc2)C1(C)C
InChIInChI=1S/C13H16BF3O/c1-11(2)12(3,4)14(11)18-10-7-5-9(6-8-10)13(15,16)17/h5-8H,1-4H3
InChIKeyOUYLKLQOKFOXNH-UHFFFAOYSA-N
MW256.08 g/mol
LogP4.65
Rot. Bonds2

About 2,2,3,3-tetramethyl-1-[4-(trifluoromethyl)phenoxy]borirane

2,2,3,3-tetramethyl-1-[4-(trifluoromethyl)phenoxy]borirane (PubChem CID 144628017) has the molecular formula C13H16BF3O and a molecular weight of 256.08 g/mol. Its IUPAC name is 2,2,3,3-tetramethyl-1-[4-(trifluoromethyl)phenoxy]borirane.

Molecular Properties

Compound Name2,2,3,3-tetramethyl-1-[4-(trifluoromethyl)phenoxy]borirane
PubChem CID144628017
Molecular FormulaC13H16BF3O
Molecular Weight256.08 g/mol
Exact Mass256.12
IUPAC Name2,2,3,3-tetramethyl-1-[4-(trifluoromethyl)phenoxy]borirane
SMILESCC1(C)B(Oc2ccc(C(F)(F)F)cc2)C1(C)C
InChIInChI=1S/C13H16BF3O/c1-11(2)12(3,4)14(11)18-10-7-5-9(6-8-10)13(15,16)17/h5-8H,1-4H3
InChIKeyOUYLKLQOKFOXNH-UHFFFAOYSA-N
XLogP4.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.08
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(trifluoromethyl)phenoxy]borinic acid
CID 174972605
1-(1,1-difluoroethoxy)-4-(trifluoromethyl)benzene
CID 59933429
4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3,2-dioxaborolane
CID 154712177
1-(methoxymethoxy)-4-(trifluoromethyl)benzene
CID 11009076
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
1-butoxy-4-(trifluoromethyl)benzene;ethane
CID 144593328
2,3-dimethyl-3-[4-(trifluoromethyl)phenoxy]butan-2-ol
CID 175409271
oxo-[4-(trifluoromethyl)phenoxy]borane
CID 91607214
4,4,5,5-tetramethyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3,2-dioxaborolane
CID 113249369
(4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate
CID 70424353
2,2,2-trifluoro-1-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 175254129
1-(3,3,3-trifluoro-2,2-dimethylpropoxy)-4-(trifluoromethyl)benzene
CID 89280701

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetramethyl-1-[4-(trifluoromethyl)phenoxy]borirane?
The IUPAC name of 2,2,3,3-tetramethyl-1-[4-(trifluoromethyl)phenoxy]borirane (CID 144628017) is 2,2,3,3-tetramethyl-1-[4-(trifluoromethyl)phenoxy]borirane.
What is the SMILES notation for 2,2,3,3-tetramethyl-1-[4-(trifluoromethyl)phenoxy]borirane?
The canonical SMILES for 2,2,3,3-tetramethyl-1-[4-(trifluoromethyl)phenoxy]borirane is CC1(C)B(Oc2ccc(C(F)(F)F)cc2)C1(C)C.
What is the InChIKey of 2,2,3,3-tetramethyl-1-[4-(trifluoromethyl)phenoxy]borirane?
The InChIKey is OUYLKLQOKFOXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BF3O/c1-11(2)12(3,4)14(11)18-10-7-5-9(6-8-10)13(15,16)17/h5-8H,1-4H3.
What are the key properties of 2,2,3,3-tetramethyl-1-[4-(trifluoromethyl)phenoxy]borirane?
2,2,3,3-tetramethyl-1-[4-(trifluoromethyl)phenoxy]borirane has a molecular weight of 256.08 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetramethyl-1-[4-(trifluoromethyl)phenoxy]borirane is sourced from PubChem (CID 144628017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).