ethane;2-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H26BF3O4 — CID 142412838

IUPACethane;2-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC.COCc1cc(OC(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H20BF3O4.C2H6/c1-13(2)14(3,4)23-16(22-13)12-7-6-11(21-15(17,18)19)8-10(12)9-20-5;1-2/h6-8H,9H2,1-5H3;1-2H3
InChIKeyWAXHDDXMLQURDK-UHFFFAOYSA-N
MW362.20 g/mol
LogP4.06
Rot. Bonds4

About ethane;2-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ethane;2-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 142412838) has the molecular formula C17H26BF3O4 and a molecular weight of 362.20 g/mol. Its IUPAC name is ethane;2-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Nameethane;2-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID142412838
Molecular FormulaC17H26BF3O4
Molecular Weight362.20 g/mol
Exact Mass362.19
IUPAC Nameethane;2-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC.COCc1cc(OC(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H20BF3O4.C2H6/c1-13(2)14(3,4)23-16(22-13)12-7-6-11(21-15(17,18)19)8-10(12)9-20-5;1-2/h6-8H,9H2,1-5H3;1-2H3
InChIKeyWAXHDDXMLQURDK-UHFFFAOYSA-N
XLogP4.06
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142362387
2-(2-ethyl-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 121232302
4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 2760602
4,4,5,5-tetramethyl-2-[2-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 75486959
4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane
CID 156643582
[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-trimethylazanium
CID 102102929
N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide
CID 46896784
CID 175457600
CID 175457600
8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethoxy)quinoline
CID 121231754
1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylpiperidine
CID 113249561
2-[2-(2-methoxyethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 103693435
2-[4-(difluoromethoxy)-2-(methoxymethoxy)-6-(methoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 178140469

Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of ethane;2-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 142412838) is ethane;2-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for ethane;2-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for ethane;2-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC.COCc1cc(OC(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethane;2-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is WAXHDDXMLQURDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BF3O4.C2H6/c1-13(2)14(3,4)23-16(22-13)12-7-6-11(21-15(17,18)19)8-10(12)9-20-5;1-2/h6-8H,9H2,1-5H3;1-2H3.
What are the key properties of ethane;2-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
ethane;2-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 362.20 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 142412838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).