2-[4-[(3-cyclopropylphenyl)-difluoromethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H25BF2O2 — CID 169023643

IUPAC2-[4-[(3-cyclopropylphenyl)-difluoromethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C(F)(F)c3cccc(C4CC4)c3)cc2)OC1(C)C
InChIInChI=1S/C22H25BF2O2/c1-20(2)21(3,4)27-23(26-20)19-12-10-17(11-13-19)22(24,25)18-7-5-6-16(14-18)15-8-9-15/h5-7,10-15H,8-9H2,1-4H3
InChIKeyLLIXWRKJVJDBNO-UHFFFAOYSA-N
MW370.25 g/mol
LogP5.00
Rot. Bonds4

About 2-[4-[(3-cyclopropylphenyl)-difluoromethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-[(3-cyclopropylphenyl)-difluoromethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 169023643) has the molecular formula C22H25BF2O2 and a molecular weight of 370.25 g/mol. Its IUPAC name is 2-[4-[(3-cyclopropylphenyl)-difluoromethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[(3-cyclopropylphenyl)-difluoromethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID169023643
Molecular FormulaC22H25BF2O2
Molecular Weight370.25 g/mol
Exact Mass370.19
IUPAC Name2-[4-[(3-cyclopropylphenyl)-difluoromethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C(F)(F)c3cccc(C4CC4)c3)cc2)OC1(C)C
InChIInChI=1S/C22H25BF2O2/c1-20(2)21(3,4)27-23(26-20)19-12-10-17(11-13-19)22(24,25)18-7-5-6-16(14-18)15-8-9-15/h5-7,10-15H,8-9H2,1-4H3
InChIKeyLLIXWRKJVJDBNO-UHFFFAOYSA-N
XLogP5.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.25
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(trifluoromethyl)phenyl]methanol
CID 140866718
1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 172643945
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexan-1-ol
CID 123412446
1-tert-butyl-3-[(3-cyclopropylphenyl)-difluoromethyl]-2-fluorobenzene
CID 177124857
1-cyclopropyl-3-(trifluoromethyl)benzene
CID 12509713
1-cyclopropyl-3-(trifluoromethyl)benzene;formonitrile
CID 159608211
2-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169023583
2-[3-(1,3-dioxan-5-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645565
(2R,5R)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 67237507
4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane
CID 67249753
1-(3-cyclopropyloxyphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
CID 140866719
2-[difluoro-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine
CID 170519395

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-cyclopropylphenyl)-difluoromethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[(3-cyclopropylphenyl)-difluoromethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 169023643) is 2-[4-[(3-cyclopropylphenyl)-difluoromethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-[(3-cyclopropylphenyl)-difluoromethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[(3-cyclopropylphenyl)-difluoromethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(C(F)(F)c3cccc(C4CC4)c3)cc2)OC1(C)C.
What is the InChIKey of 2-[4-[(3-cyclopropylphenyl)-difluoromethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is LLIXWRKJVJDBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BF2O2/c1-20(2)21(3,4)27-23(26-20)19-12-10-17(11-13-19)22(24,25)18-7-5-6-16(14-18)15-8-9-15/h5-7,10-15H,8-9H2,1-4H3.
What are the key properties of 2-[4-[(3-cyclopropylphenyl)-difluoromethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-[(3-cyclopropylphenyl)-difluoromethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 370.25 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-cyclopropylphenyl)-difluoromethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 169023643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).