2-[fluoro-[4-(3,3,3-trifluoropropyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H25BF4O2 — CID 171112739

IUPAC2-[fluoro-[4-(3,3,3-trifluoropropyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=C2CCC(CCC(F)(F)F)CC2)OC1(C)C
InChIInChI=1S/C16H25BF4O2/c1-14(2)15(3,4)23-17(22-14)13(18)12-7-5-11(6-8-12)9-10-16(19,20)21/h11H,5-10H2,1-4H3/b13-12-
InChIKeyUISANWREKKKHIF-SEYXRHQNSA-N
MW336.18 g/mol
LogP5.37
Rot. Bonds3

About 2-[fluoro-[4-(3,3,3-trifluoropropyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[fluoro-[4-(3,3,3-trifluoropropyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171112739) has the molecular formula C16H25BF4O2 and a molecular weight of 336.18 g/mol. Its IUPAC name is 2-[fluoro-[4-(3,3,3-trifluoropropyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[fluoro-[4-(3,3,3-trifluoropropyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171112739
Molecular FormulaC16H25BF4O2
Molecular Weight336.18 g/mol
Exact Mass336.19
IUPAC Name2-[fluoro-[4-(3,3,3-trifluoropropyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=C2CCC(CCC(F)(F)F)CC2)OC1(C)C
InChIInChI=1S/C16H25BF4O2/c1-14(2)15(3,4)23-17(22-14)13(18)12-7-5-11(6-8-12)9-10-16(19,20)21/h11H,5-10H2,1-4H3/b13-12-
InChIKeyUISANWREKKKHIF-SEYXRHQNSA-N
XLogP5.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.18
LogP ≤ 55.37
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-[fluoro-[4-(3,3,3-trifluoropropyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[fluoro-[4-(3,3,3-trifluoropropyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171112739) is 2-[fluoro-[4-(3,3,3-trifluoropropyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[fluoro-[4-(3,3,3-trifluoropropyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[fluoro-[4-(3,3,3-trifluoropropyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=C2CCC(CCC(F)(F)F)CC2)OC1(C)C.
What is the InChIKey of 2-[fluoro-[4-(3,3,3-trifluoropropyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is UISANWREKKKHIF-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H25BF4O2/c1-14(2)15(3,4)23-17(22-14)13(18)12-7-5-11(6-8-12)9-10-16(19,20)21/h11H,5-10H2,1-4H3/b13-12-.
What are the key properties of 2-[fluoro-[4-(3,3,3-trifluoropropyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[fluoro-[4-(3,3,3-trifluoropropyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 336.18 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro-[4-(3,3,3-trifluoropropyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171112739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).