4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane

C13H18BF3O2 — CID 164851620

IUPAC4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CC=C(C(F)(F)F)CC2)OC1(C)C
InChIInChI=1S/C13H18BF3O2/c1-11(2)12(3,4)19-14(18-11)10-7-5-9(6-8-10)13(15,16)17/h5,7H,6,8H2,1-4H3
InChIKeyFLVCVMVASAPGQZ-UHFFFAOYSA-N
MW274.09 g/mol
LogP3.83
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane (PubChem CID 164851620) has the molecular formula C13H18BF3O2 and a molecular weight of 274.09 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane
PubChem CID164851620
Molecular FormulaC13H18BF3O2
Molecular Weight274.09 g/mol
Exact Mass274.14
IUPAC Name4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CC=C(C(F)(F)F)CC2)OC1(C)C
InChIInChI=1S/C13H18BF3O2/c1-11(2)12(3,4)19-14(18-11)10-7-5-9(6-8-10)13(15,16)17/h5,7H,6,8H2,1-4H3
InChIKeyFLVCVMVASAPGQZ-UHFFFAOYSA-N
XLogP3.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.09
LogP ≤ 53.83
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-[4-(trifluoromethyl)-1-cyclohexen-1-yl]-1,3,2-dioxaborolane
CID 11565340
2-(4,4-Difluorocyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59351393
(E)-2-(2-(cyclohex-1-en-1-yl)vinyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11310851
Agn-PC-009zql
CID 11482352
2-(4-Chloro-5,5-difluorocyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 67017489
2-(4,4-Difluoro-2-methylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 67460385
2-(4,4-Difluoro-2-methylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90092793
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-[6-(Fluoromethyl)-7-methylocta-3,5-dien-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123686437
2-(6-Fluoro-2-methylnona-1,3,5-trien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123749372
2-(5-Fluoro-2-methylhexa-3,5-dien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123849356

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane (CID 164851620) is 4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane is CC1(C)OB(C2=CC=C(C(F)(F)F)CC2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane?
The InChIKey is FLVCVMVASAPGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BF3O2/c1-11(2)12(3,4)19-14(18-11)10-7-5-9(6-8-10)13(15,16)17/h5,7H,6,8H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane has a molecular weight of 274.09 g/mol, XLogP of 3.83, 1 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-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 164851620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).