2-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H28BF3O3 — CID 148993635

IUPAC2-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCC1(COCC(F)(F)F)CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C17H28BF3O3/c1-6-16(11-22-12-17(19,20)21)9-7-13(8-10-16)18-23-14(2,3)15(4,5)24-18/h7H,6,8-12H2,1-5H3
InChIKeyPYEHNLLAVZGOIT-UHFFFAOYSA-N
MW348.21 g/mol
LogP4.70
Rot. Bonds5

About 2-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 148993635) has the molecular formula C17H28BF3O3 and a molecular weight of 348.21 g/mol. Its IUPAC name is 2-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID148993635
Molecular FormulaC17H28BF3O3
Molecular Weight348.21 g/mol
Exact Mass348.21
IUPAC Name2-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCC1(COCC(F)(F)F)CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C17H28BF3O3/c1-6-16(11-22-12-17(19,20)21)9-7-13(8-10-16)18-23-14(2,3)15(4,5)24-18/h7H,6,8-12H2,1-5H3
InChIKeyPYEHNLLAVZGOIT-UHFFFAOYSA-N
XLogP4.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 148993635) is 2-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCC1(COCC(F)(F)F)CC=C(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of 2-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is PYEHNLLAVZGOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BF3O3/c1-6-16(11-22-12-17(19,20)21)9-7-13(8-10-16)18-23-14(2,3)15(4,5)24-18/h7H,6,8-12H2,1-5H3.
What are the key properties of 2-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 348.21 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 148993635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).