[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone

C19H20BFO3 — CID 66915680

IUPAC[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone
SMILESCC1(C)OB(c2ccc(C(=O)c3ccccc3)cc2F)OC1(C)C
InChIInChI=1S/C19H20BFO3/c1-18(2)19(3,4)24-20(23-18)15-11-10-14(12-16(15)21)17(22)13-8-6-5-7-9-13/h5-12H,1-4H3
InChIKeyMQEIQJVNHNFOTR-UHFFFAOYSA-N
MW326.18 g/mol
LogP3.36
Rot. Bonds3

About [3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone

[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone (PubChem CID 66915680) has the molecular formula C19H20BFO3 and a molecular weight of 326.18 g/mol. Its IUPAC name is [3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone
PubChem CID66915680
Molecular FormulaC19H20BFO3
Molecular Weight326.18 g/mol
Exact Mass326.15
IUPAC Name[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone
SMILESCC1(C)OB(c2ccc(C(=O)c3ccccc3)cc2F)OC1(C)C
InChIInChI=1S/C19H20BFO3/c1-18(2)19(3,4)24-20(23-18)15-11-10-14(12-16(15)21)17(22)13-8-6-5-7-9-13/h5-12H,1-4H3
InChIKeyMQEIQJVNHNFOTR-UHFFFAOYSA-N
XLogP3.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.36
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 [3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone?
The IUPAC name of [3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone (CID 66915680) is [3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone.
What is the SMILES notation for [3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone?
The canonical SMILES for [3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone is CC1(C)OB(c2ccc(C(=O)c3ccccc3)cc2F)OC1(C)C.
What is the InChIKey of [3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone?
The InChIKey is MQEIQJVNHNFOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BFO3/c1-18(2)19(3,4)24-20(23-18)15-11-10-14(12-16(15)21)17(22)13-8-6-5-7-9-13/h5-12H,1-4H3.
What are the key properties of [3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone?
[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone has a molecular weight of 326.18 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone is sourced from PubChem (CID 66915680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).