3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid

C16H20BF3O4 — CID 170815876

IUPAC3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCC1(C)OB(C(CC(=O)O)c2ccc(C(F)(F)F)cc2)OC1(C)C
InChIInChI=1S/C16H20BF3O4/c1-14(2)15(3,4)24-17(23-14)12(9-13(21)22)10-5-7-11(8-6-10)16(18,19)20/h5-8,12H,9H2,1-4H3,(H,21,22)
InChIKeyVYHNEIUVKNYMLO-UHFFFAOYSA-N
MW344.14 g/mol
LogP3.90
Rot. Bonds4

About 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 170815876) has the molecular formula C16H20BF3O4 and a molecular weight of 344.14 g/mol. Its IUPAC name is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID170815876
Molecular FormulaC16H20BF3O4
Molecular Weight344.14 g/mol
Exact Mass344.14
IUPAC Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCC1(C)OB(C(CC(=O)O)c2ccc(C(F)(F)F)cc2)OC1(C)C
InChIInChI=1S/C16H20BF3O4/c1-14(2)15(3,4)24-17(23-14)12(9-13(21)22)10-5-7-11(8-6-10)16(18,19)20/h5-8,12H,9H2,1-4H3,(H,21,22)
InChIKeyVYHNEIUVKNYMLO-UHFFFAOYSA-N
XLogP3.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.14
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815694
3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815684
methyl [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] carbonate
CID 162539856
3-(4-propoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815892
(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methanol
CID 134939690
3-(6-oxo-1H-pyridin-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815962
3-(2,6-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815776
(1S)-4-methyl-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one
CID 102279434
methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816247
3-(2-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815702
3-(5-methylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815942
ethyl 3-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816883

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 170815876) is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid is CC1(C)OB(C(CC(=O)O)c2ccc(C(F)(F)F)cc2)OC1(C)C.
What is the InChIKey of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is VYHNEIUVKNYMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BF3O4/c1-14(2)15(3,4)24-17(23-14)12(9-13(21)22)10-5-7-11(8-6-10)16(18,19)20/h5-8,12H,9H2,1-4H3,(H,21,22).
What are the key properties of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 344.14 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 170815876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).