3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-3-en-1-one

C13H18BF3O3 — CID 91270707

IUPAC3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-3-en-1-one
SMILESCC1(C)OB(C2=CC(C(F)(F)F)CC(=O)C2)OC1(C)C
InChIInChI=1S/C13H18BF3O3/c1-11(2)12(3,4)20-14(19-11)9-5-8(13(15,16)17)6-10(18)7-9/h5,8H,6-7H2,1-4H3
InChIKeyNJCHZOZBRAPISN-UHFFFAOYSA-N
MW290.09 g/mol
LogP3.09
Rot. Bonds1

About 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-3-en-1-one

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-3-en-1-one (PubChem CID 91270707) has the molecular formula C13H18BF3O3 and a molecular weight of 290.09 g/mol. Its IUPAC name is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-3-en-1-one.

Molecular Properties

Compound Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-3-en-1-one
PubChem CID91270707
Molecular FormulaC13H18BF3O3
Molecular Weight290.09 g/mol
Exact Mass290.13
IUPAC Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-3-en-1-one
SMILESCC1(C)OB(C2=CC(C(F)(F)F)CC(=O)C2)OC1(C)C
InChIInChI=1S/C13H18BF3O3/c1-11(2)12(3,4)20-14(19-11)9-5-8(13(15,16)17)6-10(18)7-9/h5,8H,6-7H2,1-4H3
InChIKeyNJCHZOZBRAPISN-UHFFFAOYSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.09
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-Tetramethyl-2-[4-(trifluoromethyl)-1-cyclohexen-1-yl]-1,3,2-dioxaborolane
CID 11565340
5-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
CID 59226551
2-(4,4-Difluorocyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59351393
1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-enyl)ethanone
CID 59278731
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-2-en-1-one
CID 59226576
2-(4-(Difluoromethyl)cyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90092796
4,4,5,5-tetramethyl-2-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane
CID 99738002
2-(4,4-Difluorocyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
CID 145231185
1-[1-(Fluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone
CID 153062308
1-[(1S)-1-(fluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone
CID 160011393
1-[(1R)-1-(fluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone
CID 160011394
2-(4,4-Difluorocyclohexen-1-yl)-4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolane
CID 163980399

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-3-en-1-one?
The IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-3-en-1-one (CID 91270707) is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-3-en-1-one.
What is the SMILES notation for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-3-en-1-one?
The canonical SMILES for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-3-en-1-one is CC1(C)OB(C2=CC(C(F)(F)F)CC(=O)C2)OC1(C)C.
What is the InChIKey of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-3-en-1-one?
The InChIKey is NJCHZOZBRAPISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BF3O3/c1-11(2)12(3,4)20-14(19-11)9-5-8(13(15,16)17)6-10(18)7-9/h5,8H,6-7H2,1-4H3.
What are the key properties of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-3-en-1-one?
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-3-en-1-one has a molecular weight of 290.09 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-3-en-1-one is sourced from PubChem (CID 91270707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).