4,4,5,5-tetramethyl-2-[3-[[(2S)-oxan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane

C19H26BF3O4 — CID 99773337

IUPAC4,4,5,5-tetramethyl-2-[3-[[(2S)-oxan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(OC[C@@H]3CCCCO3)cc(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C19H26BF3O4/c1-17(2)18(3,4)27-20(26-17)14-9-13(19(21,22)23)10-16(11-14)25-12-15-7-5-6-8-24-15/h9-11,15H,5-8,12H2,1-4H3/t15-/m0/s1
InChIKeyBMZHYBAXJQFTLD-HNNXBMFYSA-N
MW386.22 g/mol
LogP3.95
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-[3-[[(2S)-oxan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[3-[[(2S)-oxan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 99773337) has the molecular formula C19H26BF3O4 and a molecular weight of 386.22 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-[[(2S)-oxan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[3-[[(2S)-oxan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
PubChem CID99773337
Molecular FormulaC19H26BF3O4
Molecular Weight386.22 g/mol
Exact Mass386.19
IUPAC Name4,4,5,5-tetramethyl-2-[3-[[(2S)-oxan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(OC[C@@H]3CCCCO3)cc(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C19H26BF3O4/c1-17(2)18(3,4)27-20(26-17)14-9-13(19(21,22)23)10-16(11-14)25-12-15-7-5-6-8-24-15/h9-11,15H,5-8,12H2,1-4H3/t15-/m0/s1
InChIKeyBMZHYBAXJQFTLD-HNNXBMFYSA-N
XLogP3.95
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.22
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[3-[[(2S)-oxan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[3-[[(2S)-oxan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane (CID 99773337) is 4,4,5,5-tetramethyl-2-[3-[[(2S)-oxan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-[[(2S)-oxan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-[[(2S)-oxan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2cc(OC[C@@H]3CCCCO3)cc(C(F)(F)F)c2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-[[(2S)-oxan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is BMZHYBAXJQFTLD-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26BF3O4/c1-17(2)18(3,4)27-20(26-17)14-9-13(19(21,22)23)10-16(11-14)25-12-15-7-5-6-8-24-15/h9-11,15H,5-8,12H2,1-4H3/t15-/m0/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[3-[[(2S)-oxan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[3-[[(2S)-oxan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 386.22 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[3-[[(2S)-oxan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 99773337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).