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

C20H21BF4O3 — CID 140866705

IUPAC[2-fluoro-5-(trifluoromethyl)phenyl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
SMILESCC1(C)OB(c2ccc(C(O)c3cc(C(F)(F)F)ccc3F)cc2)OC1(C)C
InChIInChI=1S/C20H21BF4O3/c1-18(2)19(3,4)28-21(27-18)14-8-5-12(6-9-14)17(26)15-11-13(20(23,24)25)7-10-16(15)22/h5-11,17,26H,1-4H3
InChIKeySSMRQFZOGSIEDH-UHFFFAOYSA-N
MW396.19 g/mol
LogP4.23
Rot. Bonds3

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

[2-fluoro-5-(trifluoromethyl)phenyl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol (PubChem CID 140866705) has the molecular formula C20H21BF4O3 and a molecular weight of 396.19 g/mol. Its IUPAC name is [2-fluoro-5-(trifluoromethyl)phenyl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol.

Molecular Properties

Compound Name[2-fluoro-5-(trifluoromethyl)phenyl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
PubChem CID140866705
Molecular FormulaC20H21BF4O3
Molecular Weight396.19 g/mol
Exact Mass396.15
IUPAC Name[2-fluoro-5-(trifluoromethyl)phenyl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
SMILESCC1(C)OB(c2ccc(C(O)c3cc(C(F)(F)F)ccc3F)cc2)OC1(C)C
InChIInChI=1S/C20H21BF4O3/c1-18(2)19(3,4)28-21(27-18)14-8-5-12(6-9-14)17(26)15-11-13(20(23,24)25)7-10-16(15)22/h5-11,17,26H,1-4H3
InChIKeySSMRQFZOGSIEDH-UHFFFAOYSA-N
XLogP4.23
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.19
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-fluoro-5-(trifluoromethyl)phenyl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-fluoro-4-methylphenyl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanol
CID 107128571
(S)-[2-fluoro-5-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191470
4,4,5,5-tetramethyl-2-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,3,2-dioxaborolane
CID 145112478
(3-chloro-4-methylphenyl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanol
CID 107560100
2-[difluoro-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine
CID 170519395
cyclopropyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(trifluoromethyl)phenyl]methanol
CID 140866718
1-chloro-1-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 69345196
(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methanol
CID 134939690
(4-fluoro-3-methylphenyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanol
CID 102751473
[2-amino-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methanol
CID 115911656
2-[4-[bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175003958
(1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
CID 99773336

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(trifluoromethyl)phenyl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
The IUPAC name of [2-fluoro-5-(trifluoromethyl)phenyl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol (CID 140866705) is [2-fluoro-5-(trifluoromethyl)phenyl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol.
What is the SMILES notation for [2-fluoro-5-(trifluoromethyl)phenyl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
The canonical SMILES for [2-fluoro-5-(trifluoromethyl)phenyl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol is CC1(C)OB(c2ccc(C(O)c3cc(C(F)(F)F)ccc3F)cc2)OC1(C)C.
What is the InChIKey of [2-fluoro-5-(trifluoromethyl)phenyl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
The InChIKey is SSMRQFZOGSIEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BF4O3/c1-18(2)19(3,4)28-21(27-18)14-8-5-12(6-9-14)17(26)15-11-13(20(23,24)25)7-10-16(15)22/h5-11,17,26H,1-4H3.
What are the key properties of [2-fluoro-5-(trifluoromethyl)phenyl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
[2-fluoro-5-(trifluoromethyl)phenyl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol has a molecular weight of 396.19 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(trifluoromethyl)phenyl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol is sourced from PubChem (CID 140866705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).