2-[4-(3,3-difluorocyclobutyl)-2-(4,4-difluorocyclohexyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H29BF4O2 — CID 169249656

IUPAC2-[4-(3,3-difluorocyclobutyl)-2-(4,4-difluorocyclohexyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C3CC(F)(F)C3)cc2C2CCC(F)(F)CC2)OC1(C)C
InChIInChI=1S/C22H29BF4O2/c1-19(2)20(3,4)29-23(28-19)18-6-5-15(16-12-22(26,27)13-16)11-17(18)14-7-9-21(24,25)10-8-14/h5-6,11,14,16H,7-10,12-13H2,1-4H3
InChIKeyBJUKXPFKTVBBQN-UHFFFAOYSA-N
MW412.28 g/mol
LogP5.79
Rot. Bonds3

About 2-[4-(3,3-difluorocyclobutyl)-2-(4,4-difluorocyclohexyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-(3,3-difluorocyclobutyl)-2-(4,4-difluorocyclohexyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 169249656) has the molecular formula C22H29BF4O2 and a molecular weight of 412.28 g/mol. Its IUPAC name is 2-[4-(3,3-difluorocyclobutyl)-2-(4,4-difluorocyclohexyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(3,3-difluorocyclobutyl)-2-(4,4-difluorocyclohexyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID169249656
Molecular FormulaC22H29BF4O2
Molecular Weight412.28 g/mol
Exact Mass412.22
IUPAC Name2-[4-(3,3-difluorocyclobutyl)-2-(4,4-difluorocyclohexyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C3CC(F)(F)C3)cc2C2CCC(F)(F)CC2)OC1(C)C
InChIInChI=1S/C22H29BF4O2/c1-19(2)20(3,4)29-23(28-19)18-6-5-15(16-12-22(26,27)13-16)11-17(18)14-7-9-21(24,25)10-8-14/h5-6,11,14,16H,7-10,12-13H2,1-4H3
InChIKeyBJUKXPFKTVBBQN-UHFFFAOYSA-N
XLogP5.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.28
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(3,3-difluorocyclobutyl)-2-(4,4-difluorocyclohexyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-difluorocyclobutyl)-2-(4,4-difluorocyclohexyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(3,3-difluorocyclobutyl)-2-(4,4-difluorocyclohexyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 169249656) is 2-[4-(3,3-difluorocyclobutyl)-2-(4,4-difluorocyclohexyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(3,3-difluorocyclobutyl)-2-(4,4-difluorocyclohexyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(3,3-difluorocyclobutyl)-2-(4,4-difluorocyclohexyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(C3CC(F)(F)C3)cc2C2CCC(F)(F)CC2)OC1(C)C.
What is the InChIKey of 2-[4-(3,3-difluorocyclobutyl)-2-(4,4-difluorocyclohexyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BJUKXPFKTVBBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BF4O2/c1-19(2)20(3,4)29-23(28-19)18-6-5-15(16-12-22(26,27)13-16)11-17(18)14-7-9-21(24,25)10-8-14/h5-6,11,14,16H,7-10,12-13H2,1-4H3.
What are the key properties of 2-[4-(3,3-difluorocyclobutyl)-2-(4,4-difluorocyclohexyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(3,3-difluorocyclobutyl)-2-(4,4-difluorocyclohexyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 412.28 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-difluorocyclobutyl)-2-(4,4-difluorocyclohexyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 169249656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).