ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane

C15H26BF3O2 — CID 170757577

IUPACethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane
SMILESCC.CC1(C)OB(C2=CCC(C(F)(F)F)CC2)OC1(C)C
InChIInChI=1S/C13H20BF3O2.C2H6/c1-11(2)12(3,4)19-14(18-11)10-7-5-9(6-8-10)13(15,16)17;1-2/h7,9H,5-6,8H2,1-4H3;1-2H3
InChIKeyUNNWKAIOIDQQGD-UHFFFAOYSA-N
MW306.18 g/mol
LogP4.93
Rot. Bonds1

About ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane

ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane (PubChem CID 170757577) has the molecular formula C15H26BF3O2 and a molecular weight of 306.18 g/mol. Its IUPAC name is ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Nameethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane
PubChem CID170757577
Molecular FormulaC15H26BF3O2
Molecular Weight306.18 g/mol
Exact Mass306.20
IUPAC Nameethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane
SMILESCC.CC1(C)OB(C2=CCC(C(F)(F)F)CC2)OC1(C)C
InChIInChI=1S/C13H20BF3O2.C2H6/c1-11(2)12(3,4)19-14(18-11)10-7-5-9(6-8-10)13(15,16)17;1-2/h7,9H,5-6,8H2,1-4H3;1-2H3
InChIKeyUNNWKAIOIDQQGD-UHFFFAOYSA-N
XLogP4.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 54.93
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

2-(Cyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10932675
4,4,5,5-Tetramethyl-2-(4-methylcyclohex-1-en-1-yl)-1,3,2-dioxaborolane
CID 58924635
4,4,5,5-Tetramethyl-2-[4-(trifluoromethyl)-1-cyclohexen-1-yl]-1,3,2-dioxaborolane
CID 11565340
2-(4-tert-Butylcyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15486605
2-(4,4-Dimethylcyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 23142013
2-(4,4-Difluorocyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59351393
2-(5,5-Dimethylcyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 72221108
4,4,5,5-Tetramethyl-2-[4-(propan-2-yl)cyclohex-1-en-1-yl]-1,3,2-dioxaborolane
CID 74788596
2-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 137935701
2-{Bicyclo[3.1.0]hex-2-en-3-yl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138039625
4,4,5,5-tetramethyl-2-[(E,5R)-9,9,10,10,11,11,12,12,12-nonafluorododec-6-en-5-yl]-1,3,2-dioxaborolane
CID 146165125
2-[(1R)-1-cyclohexyl-3,3-difluoroprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177469361

Frequently Asked Questions

What is the IUPAC name of ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane?
The IUPAC name of ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane (CID 170757577) is ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane?
The canonical SMILES for ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane is CC.CC1(C)OB(C2=CCC(C(F)(F)F)CC2)OC1(C)C.
What is the InChIKey of ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane?
The InChIKey is UNNWKAIOIDQQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BF3O2.C2H6/c1-11(2)12(3,4)19-14(18-11)10-7-5-9(6-8-10)13(15,16)17;1-2/h7,9H,5-6,8H2,1-4H3;1-2H3.
What are the key properties of ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane?
ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane has a molecular weight of 306.18 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 170757577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).