3-[4-(difluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol

C16H21BF2O3 — CID 170801280

IUPAC3-[4-(difluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
SMILESCC1(C)OB(C(=Cc2ccc(C(F)F)cc2)CO)OC1(C)C
InChIInChI=1S/C16H21BF2O3/c1-15(2)16(3,4)22-17(21-15)13(10-20)9-11-5-7-12(8-6-11)14(18)19/h5-9,14,20H,10H2,1-4H3
InChIKeyXVMBRXLELJIZAO-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.63
Rot. Bonds4

About 3-[4-(difluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol

3-[4-(difluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol (PubChem CID 170801280) has the molecular formula C16H21BF2O3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 3-[4-(difluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-[4-(difluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
PubChem CID170801280
Molecular FormulaC16H21BF2O3
Molecular Weight310.15 g/mol
Exact Mass310.16
IUPAC Name3-[4-(difluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
SMILESCC1(C)OB(C(=Cc2ccc(C(F)F)cc2)CO)OC1(C)C
InChIInChI=1S/C16H21BF2O3/c1-15(2)16(3,4)22-17(21-15)13(10-20)9-11-5-7-12(8-6-11)14(18)19/h5-9,14,20H,10H2,1-4H3
InChIKeyXVMBRXLELJIZAO-UHFFFAOYSA-N
XLogP3.63
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.63
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-ethenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170800993
3-(4-benzylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802449
3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802293
4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide
CID 170801808
3-(4-bromo-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802351
3-(4-fluoro-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801336
2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170801540
3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenanthrene-9,10-dione
CID 170802333
2-chloro-N-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetamide
CID 170802041
3-(3-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802337
3-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]propanenitrile
CID 170802046
3-[4-(1H-imidazol-5-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802079

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The IUPAC name of 3-[4-(difluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol (CID 170801280) is 3-[4-(difluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol.
What is the SMILES notation for 3-[4-(difluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The canonical SMILES for 3-[4-(difluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol is CC1(C)OB(C(=Cc2ccc(C(F)F)cc2)CO)OC1(C)C.
What is the InChIKey of 3-[4-(difluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The InChIKey is XVMBRXLELJIZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BF2O3/c1-15(2)16(3,4)22-17(21-15)13(10-20)9-11-5-7-12(8-6-11)14(18)19/h5-9,14,20H,10H2,1-4H3.
What are the key properties of 3-[4-(difluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
3-[4-(difluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol has a molecular weight of 310.15 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol is sourced from PubChem (CID 170801280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).