2-fluoro-1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole

C16H20BFN2O3 — CID 172644621

IUPAC2-fluoro-1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
SMILESCOc1ccc(-n2cc(B3OC(C)(C)C(C)(C)O3)nc2F)cc1
InChIInChI=1S/C16H20BFN2O3/c1-15(2)16(3,4)23-17(22-15)13-10-20(14(18)19-13)11-6-8-12(21-5)9-7-11/h6-10H,1-5H3
InChIKeyHUHOULNSQXABNS-UHFFFAOYSA-N
MW318.16 g/mol
LogP2.32
Rot. Bonds3

About 2-fluoro-1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole

2-fluoro-1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole (PubChem CID 172644621) has the molecular formula C16H20BFN2O3 and a molecular weight of 318.16 g/mol. Its IUPAC name is 2-fluoro-1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole.

Molecular Properties

Compound Name2-fluoro-1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
PubChem CID172644621
Molecular FormulaC16H20BFN2O3
Molecular Weight318.16 g/mol
Exact Mass318.16
IUPAC Name2-fluoro-1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
SMILESCOc1ccc(-n2cc(B3OC(C)(C)C(C)(C)O3)nc2F)cc1
InChIInChI=1S/C16H20BFN2O3/c1-15(2)16(3,4)23-17(22-15)13-10-20(14(18)19-13)11-6-8-12(21-5)9-7-11/h6-10H,1-5H3
InChIKeyHUHOULNSQXABNS-UHFFFAOYSA-N
XLogP2.32
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-fluoro-1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole?
The IUPAC name of 2-fluoro-1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole (CID 172644621) is 2-fluoro-1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole.
What is the SMILES notation for 2-fluoro-1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole?
The canonical SMILES for 2-fluoro-1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole is COc1ccc(-n2cc(B3OC(C)(C)C(C)(C)O3)nc2F)cc1.
What is the InChIKey of 2-fluoro-1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole?
The InChIKey is HUHOULNSQXABNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BFN2O3/c1-15(2)16(3,4)23-17(22-15)13-10-20(14(18)19-13)11-6-8-12(21-5)9-7-11/h6-10H,1-5H3.
What are the key properties of 2-fluoro-1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole?
2-fluoro-1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole has a molecular weight of 318.16 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole is sourced from PubChem (CID 172644621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).