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

C13H18BF3O3 — CID 129406662

IUPAC(5S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-2-en-1-one
SMILESCC1(C)OB(C2=CC(=O)C[C@@H](C(F)(F)F)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/h7-8H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyBEKZBMXCKJSUFC-QMMMGPOBSA-N
MW290.09 g/mol
LogP3.09
Rot. Bonds1

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

(5S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-2-en-1-one (PubChem CID 129406662) has the molecular formula C13H18BF3O3 and a molecular weight of 290.09 g/mol. Its IUPAC name is (5S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-2-en-1-one
PubChem CID129406662
Molecular FormulaC13H18BF3O3
Molecular Weight290.09 g/mol
Exact Mass290.13
IUPAC Name(5S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-2-en-1-one
SMILESCC1(C)OB(C2=CC(=O)C[C@@H](C(F)(F)F)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/h7-8H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyBEKZBMXCKJSUFC-QMMMGPOBSA-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

(3aR,6aS)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
CID 164886245
tert-butyl 5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate
CID 138110424
ditert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 155672791
[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 166611421
4,4,5,5-tetramethyl-2-(5-methyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl)-1,3,2-dioxaborolane
CID 174035687
N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-amine
CID 174069837
4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)cyclobutyl]-1,3,2-dioxaborolane
CID 135392987
4,4,5,5-tetramethyl-2-[(5S)-4,4,5-trimethylcyclohexen-1-yl]-1,3,2-dioxaborolane
CID 142729657
tert-butyl (1S,8aS)-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;sulfane
CID 159418759
[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[2-(trifluoromethyl)piperidin-1-yl]methanone
CID 176730990
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 142992969
tert-butyl N-[(1S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]carbamate
CID 164585672

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-2-en-1-one?
The IUPAC name of (5S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-2-en-1-one (CID 129406662) is (5S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-2-en-1-one.
What is the SMILES notation for (5S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-2-en-1-one?
The canonical SMILES for (5S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-2-en-1-one is CC1(C)OB(C2=CC(=O)C[C@@H](C(F)(F)F)C2)OC1(C)C.
What is the InChIKey of (5S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-2-en-1-one?
The InChIKey is BEKZBMXCKJSUFC-QMMMGPOBSA-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/h7-8H,5-6H2,1-4H3/t8-/m0/s1.
What are the key properties of (5S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-2-en-1-one?
(5S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-2-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 (5S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 129406662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).