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

C23H26BF3O3 — CID 140866718

IUPACcyclopropyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(trifluoromethyl)phenyl]methanol
SMILESCC1(C)OB(c2ccc(C(O)(c3cccc(C(F)(F)F)c3)C3CC3)cc2)OC1(C)C
InChIInChI=1S/C23H26BF3O3/c1-20(2)21(3,4)30-24(29-20)19-12-10-16(11-13-19)22(28,15-8-9-15)17-6-5-7-18(14-17)23(25,26)27/h5-7,10-15,28H,8-9H2,1-4H3
InChIKeyRFEOPSCUBPCWLE-UHFFFAOYSA-N
MW418.26 g/mol
LogP4.65
Rot. Bonds4

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

cyclopropyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(trifluoromethyl)phenyl]methanol (PubChem CID 140866718) has the molecular formula C23H26BF3O3 and a molecular weight of 418.26 g/mol. Its IUPAC name is cyclopropyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Namecyclopropyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(trifluoromethyl)phenyl]methanol
PubChem CID140866718
Molecular FormulaC23H26BF3O3
Molecular Weight418.26 g/mol
Exact Mass418.19
IUPAC Namecyclopropyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(trifluoromethyl)phenyl]methanol
SMILESCC1(C)OB(c2ccc(C(O)(c3cccc(C(F)(F)F)c3)C3CC3)cc2)OC1(C)C
InChIInChI=1S/C23H26BF3O3/c1-20(2)21(3,4)30-24(29-20)19-12-10-16(11-13-19)22(28,15-8-9-15)17-6-5-7-18(14-17)23(25,26)27/h5-7,10-15,28H,8-9H2,1-4H3
InChIKeyRFEOPSCUBPCWLE-UHFFFAOYSA-N
XLogP4.65
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.26
LogP ≤ 54.65
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

2-[4-[(3-cyclopropylphenyl)-difluoromethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169023643
4,4,5,5-tetramethyl-2-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,3,2-dioxaborolane
CID 145112478
1-(3-cyclopropyloxyphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
CID 140866719
[2-fluoro-5-(trifluoromethyl)phenyl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 140866705
2-[difluoro-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine
CID 170519395
1-(3-methylphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
CID 149430474
ethane;4,4,5,5-tetramethyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 144704237
2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
CID 171507112
4,4,5,5-tetramethyl-2-[4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3,2-dioxaborolane
CID 167313197
N-cyclohexyl-N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 143516798
2-[3,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973217
triethyl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]silane
CID 101476740

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(trifluoromethyl)phenyl]methanol?
The IUPAC name of cyclopropyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(trifluoromethyl)phenyl]methanol (CID 140866718) is cyclopropyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for cyclopropyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for cyclopropyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(trifluoromethyl)phenyl]methanol is CC1(C)OB(c2ccc(C(O)(c3cccc(C(F)(F)F)c3)C3CC3)cc2)OC1(C)C.
What is the InChIKey of cyclopropyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(trifluoromethyl)phenyl]methanol?
The InChIKey is RFEOPSCUBPCWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BF3O3/c1-20(2)21(3,4)30-24(29-20)19-12-10-16(11-13-19)22(28,15-8-9-15)17-6-5-7-18(14-17)23(25,26)27/h5-7,10-15,28H,8-9H2,1-4H3.
What are the key properties of cyclopropyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(trifluoromethyl)phenyl]methanol?
cyclopropyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(trifluoromethyl)phenyl]methanol has a molecular weight of 418.26 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 140866718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).