2-[4-(ethoxymethyl)-4-(3,3,3-trifluoropropyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C18H30BF3O3 — CID 147398718

IUPAC2-[4-(ethoxymethyl)-4-(3,3,3-trifluoropropyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOCC1(CCC(F)(F)F)CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C18H30BF3O3/c1-6-23-13-17(11-12-18(20,21)22)9-7-14(8-10-17)19-24-15(2,3)16(4,5)25-19/h7H,6,8-13H2,1-5H3
InChIKeyDOHXOVONDJONGB-UHFFFAOYSA-N
MW362.24 g/mol
LogP5.09
Rot. Bonds6

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

2-[4-(ethoxymethyl)-4-(3,3,3-trifluoropropyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 147398718) has the molecular formula C18H30BF3O3 and a molecular weight of 362.24 g/mol. Its IUPAC name is 2-[4-(ethoxymethyl)-4-(3,3,3-trifluoropropyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(ethoxymethyl)-4-(3,3,3-trifluoropropyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID147398718
Molecular FormulaC18H30BF3O3
Molecular Weight362.24 g/mol
Exact Mass362.22
IUPAC Name2-[4-(ethoxymethyl)-4-(3,3,3-trifluoropropyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOCC1(CCC(F)(F)F)CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C18H30BF3O3/c1-6-23-13-17(11-12-18(20,21)22)9-7-14(8-10-17)19-24-15(2,3)16(4,5)25-19/h7H,6,8-13H2,1-5H3
InChIKeyDOHXOVONDJONGB-UHFFFAOYSA-N
XLogP5.09
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.24
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(ethoxymethyl)-4-(3,3,3-trifluoropropyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(ethoxymethyl)-4-(3,3,3-trifluoropropyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 147398718) is 2-[4-(ethoxymethyl)-4-(3,3,3-trifluoropropyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(ethoxymethyl)-4-(3,3,3-trifluoropropyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(ethoxymethyl)-4-(3,3,3-trifluoropropyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCOCC1(CCC(F)(F)F)CC=C(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of 2-[4-(ethoxymethyl)-4-(3,3,3-trifluoropropyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is DOHXOVONDJONGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BF3O3/c1-6-23-13-17(11-12-18(20,21)22)9-7-14(8-10-17)19-24-15(2,3)16(4,5)25-19/h7H,6,8-13H2,1-5H3.
What are the key properties of 2-[4-(ethoxymethyl)-4-(3,3,3-trifluoropropyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(ethoxymethyl)-4-(3,3,3-trifluoropropyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 362.24 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(ethoxymethyl)-4-(3,3,3-trifluoropropyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 147398718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).