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

C15H18BF3O2 — CID 154814243

IUPAC4,4,5,5-tetramethyl-2-[3-(1,2,2-trifluorocyclopropyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(C3(F)CC3(F)F)c2)OC1(C)C
InChIInChI=1S/C15H18BF3O2/c1-12(2)13(3,4)21-16(20-12)11-7-5-6-10(8-11)14(17)9-15(14,18)19/h5-8H,9H2,1-4H3
InChIKeyKIUIAHGNUFQFEN-UHFFFAOYSA-N
MW298.11 g/mol
LogP3.19
Rot. Bonds2

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

4,4,5,5-tetramethyl-2-[3-(1,2,2-trifluorocyclopropyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 154814243) has the molecular formula C15H18BF3O2 and a molecular weight of 298.11 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-(1,2,2-trifluorocyclopropyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[3-(1,2,2-trifluorocyclopropyl)phenyl]-1,3,2-dioxaborolane
PubChem CID154814243
Molecular FormulaC15H18BF3O2
Molecular Weight298.11 g/mol
Exact Mass298.14
IUPAC Name4,4,5,5-tetramethyl-2-[3-(1,2,2-trifluorocyclopropyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(C3(F)CC3(F)F)c2)OC1(C)C
InChIInChI=1S/C15H18BF3O2/c1-12(2)13(3,4)21-16(20-12)11-7-5-6-10(8-11)14(17)9-15(14,18)19/h5-8H,9H2,1-4H3
InChIKeyKIUIAHGNUFQFEN-UHFFFAOYSA-N
XLogP3.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.11
LogP ≤ 53.19
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

4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
ethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 142617717
2-[3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 151259521
N-cyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 139592744
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydroxylamine
CID 59321108
4,4,5,5-tetramethyl-2-[3-(10-phenylboranthren-5-yl)phenyl]-1,3,2-dioxaborolane
CID 156664622
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 2773206
4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 2760602
4,4,5,5-tetramethyl-2-(3-methylperoxyphenyl)-1,3,2-dioxaborolane
CID 2759578
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-2-amine
CID 67258753
4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane
CID 130161711

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[3-(1,2,2-trifluorocyclopropyl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[3-(1,2,2-trifluorocyclopropyl)phenyl]-1,3,2-dioxaborolane (CID 154814243) is 4,4,5,5-tetramethyl-2-[3-(1,2,2-trifluorocyclopropyl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-(1,2,2-trifluorocyclopropyl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-(1,2,2-trifluorocyclopropyl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(C3(F)CC3(F)F)c2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-(1,2,2-trifluorocyclopropyl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is KIUIAHGNUFQFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BF3O2/c1-12(2)13(3,4)21-16(20-12)11-7-5-6-10(8-11)14(17)9-15(14,18)19/h5-8H,9H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[3-(1,2,2-trifluorocyclopropyl)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[3-(1,2,2-trifluorocyclopropyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 298.11 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[3-(1,2,2-trifluorocyclopropyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 154814243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).