2-[(2,2-difluorospiro[2.5]octan-6-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H22BF3O2 — CID 171112353

IUPAC2-[(2,2-difluorospiro[2.5]octan-6-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=C2CCC3(CC2)CC3(F)F)OC1(C)C
InChIInChI=1S/C15H22BF3O2/c1-12(2)13(3,4)21-16(20-12)11(17)10-5-7-14(8-6-10)9-15(14,18)19/h5-9H2,1-4H3/b11-10-
InChIKeyFMBUINAJUVEMFD-KHPPLWFESA-N
MW302.14 g/mol
LogP4.44
Rot. Bonds1

About 2-[(2,2-difluorospiro[2.5]octan-6-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(2,2-difluorospiro[2.5]octan-6-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171112353) has the molecular formula C15H22BF3O2 and a molecular weight of 302.14 g/mol. Its IUPAC name is 2-[(2,2-difluorospiro[2.5]octan-6-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(2,2-difluorospiro[2.5]octan-6-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171112353
Molecular FormulaC15H22BF3O2
Molecular Weight302.14 g/mol
Exact Mass302.17
IUPAC Name2-[(2,2-difluorospiro[2.5]octan-6-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=C2CCC3(CC2)CC3(F)F)OC1(C)C
InChIInChI=1S/C15H22BF3O2/c1-12(2)13(3,4)21-16(20-12)11(17)10-5-7-14(8-6-10)9-15(14,18)19/h5-9H2,1-4H3/b11-10-
InChIKeyFMBUINAJUVEMFD-KHPPLWFESA-N
XLogP4.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluorospiro[2.5]octan-6-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(2,2-difluorospiro[2.5]octan-6-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171112353) is 2-[(2,2-difluorospiro[2.5]octan-6-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(2,2-difluorospiro[2.5]octan-6-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(2,2-difluorospiro[2.5]octan-6-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=C2CCC3(CC2)CC3(F)F)OC1(C)C.
What is the InChIKey of 2-[(2,2-difluorospiro[2.5]octan-6-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is FMBUINAJUVEMFD-KHPPLWFESA-N. The full InChI is InChI=1S/C15H22BF3O2/c1-12(2)13(3,4)21-16(20-12)11(17)10-5-7-14(8-6-10)9-15(14,18)19/h5-9H2,1-4H3/b11-10-.
What are the key properties of 2-[(2,2-difluorospiro[2.5]octan-6-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(2,2-difluorospiro[2.5]octan-6-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 302.14 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluorospiro[2.5]octan-6-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171112353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).