4,4,5,5-tetramethyl-2-[(1S)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]-1,3,2-dioxaborolane

C16H20BF3O3 — CID 176660363

IUPAC4,4,5,5-tetramethyl-2-[(1S)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB([C@H]2CC2c2cccc(OC(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C16H20BF3O3/c1-14(2)15(3,4)23-17(22-14)13-9-12(13)10-6-5-7-11(8-10)21-16(18,19)20/h5-8,12-13H,9H2,1-4H3/t12?,13-/m0/s1
InChIKeyWALOOMFHKQEBAA-ABLWVSNPSA-N
MW328.14 g/mol
LogP4.53
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-[(1S)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(1S)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]-1,3,2-dioxaborolane (PubChem CID 176660363) has the molecular formula C16H20BF3O3 and a molecular weight of 328.14 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(1S)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(1S)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]-1,3,2-dioxaborolane
PubChem CID176660363
Molecular FormulaC16H20BF3O3
Molecular Weight328.14 g/mol
Exact Mass328.15
IUPAC Name4,4,5,5-tetramethyl-2-[(1S)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB([C@H]2CC2c2cccc(OC(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C16H20BF3O3/c1-14(2)15(3,4)23-17(22-14)13-9-12(13)10-6-5-7-11(8-10)21-16(18,19)20/h5-8,12-13H,9H2,1-4H3/t12?,13-/m0/s1
InChIKeyWALOOMFHKQEBAA-ABLWVSNPSA-N
XLogP4.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.14
LogP ≤ 54.53
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-methyl-3-[3-(trifluoromethoxy)phenyl]cyclobutan-1-ol
CID 81416661
4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 2760602
2,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]cyclobutan-1-amine
CID 81415060
N,2,2-trimethyl-3-[3-(trifluoromethoxy)phenyl]cyclobutan-1-amine
CID 81417291
trans-(1R,2S)-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-ol
CID 91657247
bis[3-(trifluoromethoxy)phenyl]iodanium
CID 175669102
2-[3-(trifluoromethoxy)phenyl]adamantane
CID 91149986
N-[[2-[3-(trifluoromethoxy)phenyl]cyclopropyl]methyl]propan-1-amine
CID 107105216
[2-[3-(trifluoromethoxy)phenyl]cycloheptyl]methanamine
CID 81010948
2,2-diethyl-3-[3-(trifluoromethoxy)phenyl]cyclobutan-1-ol
CID 81415026
N-propyl-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-amine
CID 63511320
5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidine
CID 107105145

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(1S)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(1S)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]-1,3,2-dioxaborolane (CID 176660363) is 4,4,5,5-tetramethyl-2-[(1S)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(1S)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(1S)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]-1,3,2-dioxaborolane is CC1(C)OB([C@H]2CC2c2cccc(OC(F)(F)F)c2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(1S)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]-1,3,2-dioxaborolane?
The InChIKey is WALOOMFHKQEBAA-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H20BF3O3/c1-14(2)15(3,4)23-17(22-14)13-9-12(13)10-6-5-7-11(8-10)21-16(18,19)20/h5-8,12-13H,9H2,1-4H3/t12?,13-/m0/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[(1S)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(1S)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]-1,3,2-dioxaborolane has a molecular weight of 328.14 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(1S)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 176660363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).