2-[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H20BFO3S — CID 58343823

IUPAC2-[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(OCc3cccs3)cc2F)OC1(C)C
InChIInChI=1S/C17H20BFO3S/c1-16(2)17(3,4)22-18(21-16)14-8-7-12(10-15(14)19)20-11-13-6-5-9-23-13/h5-10H,11H2,1-4H3
InChIKeyOZDWTGXGKLYGCG-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.77
Rot. Bonds4

About 2-[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 58343823) has the molecular formula C17H20BFO3S and a molecular weight of 334.22 g/mol. Its IUPAC name is 2-[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID58343823
Molecular FormulaC17H20BFO3S
Molecular Weight334.22 g/mol
Exact Mass334.12
IUPAC Name2-[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(OCc3cccs3)cc2F)OC1(C)C
InChIInChI=1S/C17H20BFO3S/c1-16(2)17(3,4)22-18(21-16)14-8-7-12(10-15(14)19)20-11-13-6-5-9-23-13/h5-10H,11H2,1-4H3
InChIKeyOZDWTGXGKLYGCG-UHFFFAOYSA-N
XLogP3.77
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.77
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

2-(2-fluoro-4-octoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158403225
2-(4-but-3-enoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79662763
(1R)-1-[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]ethanol
CID 107720186
5-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-1H-pyrazole;molecular hydrogen
CID 161167344
2-(2-fluoro-4-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661221
(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-amine
CID 66635911
ethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142362387
2-[4-[2,3-bis(phenylmethoxy)propoxy]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 76584666
2-[2-fluoro-4-(oxetan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90043426
4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 83137097
6-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
CID 71256685
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 58343823) is 2-[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(OCc3cccs3)cc2F)OC1(C)C.
What is the InChIKey of 2-[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is OZDWTGXGKLYGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BFO3S/c1-16(2)17(3,4)22-18(21-16)14-8-7-12(10-15(14)19)20-11-13-6-5-9-23-13/h5-10H,11H2,1-4H3.
What are the key properties of 2-[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 334.22 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 58343823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).