2-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H19BF4O3 — CID 71238282

IUPAC2-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cc(CC(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C15H19BF4O3/c1-13(2)14(3,4)23-16(22-13)10-7-11(17)12(21-5)6-9(10)8-15(18,19)20/h6-7H,8H2,1-5H3
InChIKeyXWCCVLWSFUNLJQ-UHFFFAOYSA-N
MW334.12 g/mol
LogP3.24
Rot. Bonds3

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

2-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 71238282) has the molecular formula C15H19BF4O3 and a molecular weight of 334.12 g/mol. Its IUPAC name is 2-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID71238282
Molecular FormulaC15H19BF4O3
Molecular Weight334.12 g/mol
Exact Mass334.14
IUPAC Name2-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cc(CC(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C15H19BF4O3/c1-13(2)14(3,4)23-16(22-13)10-7-11(17)12(21-5)6-9(10)8-15(18,19)20/h6-7H,8H2,1-5H3
InChIKeyXWCCVLWSFUNLJQ-UHFFFAOYSA-N
XLogP3.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.12
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86687746
[4-fluoro-5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-fluorophenyl)methanone
CID 142346630
4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
CID 156750254
2-[2,5-dimethoxy-4-(2,2,2-trifluoroethyl)phenyl]ethanamine
CID 57498513
2-(2,5-difluoro-4-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 137346774
[4-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 174780510
5-[2-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole
CID 167503644
2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171772584
2-(5-chloro-2,4-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134715905
4,4,5,5-tetramethyl-2-[2,3,4-trifluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 56973103
2-(3-ethoxy-2-fluoro-5-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164893130
2-[4-cyclopropyl-5-fluoro-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172644416

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 71238282) is 2-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1cc(CC(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)cc1F.
What is the InChIKey of 2-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is XWCCVLWSFUNLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BF4O3/c1-13(2)14(3,4)23-16(22-13)10-7-11(17)12(21-5)6-9(10)8-15(18,19)20/h6-7H,8H2,1-5H3.
What are the key properties of 2-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 334.12 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 71238282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).