[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone

C18H25BFNO4 — CID 171905624

IUPAC[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1C(=O)N1CCOCC1
InChIInChI=1S/C18H25BFNO4/c1-12-10-13(19-24-17(2,3)18(4,5)25-19)11-14(20)15(12)16(22)21-6-8-23-9-7-21/h10-11H,6-9H2,1-5H3
InChIKeyRMAQJERYFKOEOF-UHFFFAOYSA-N
MW349.21 g/mol
LogP1.91
Rot. Bonds2

About [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone

[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone (PubChem CID 171905624) has the molecular formula C18H25BFNO4 and a molecular weight of 349.21 g/mol. Its IUPAC name is [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone
PubChem CID171905624
Molecular FormulaC18H25BFNO4
Molecular Weight349.21 g/mol
Exact Mass349.19
IUPAC Name[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1C(=O)N1CCOCC1
InChIInChI=1S/C18H25BFNO4/c1-12-10-13(19-24-17(2,3)18(4,5)25-19)11-14(20)15(12)16(22)21-6-8-23-9-7-21/h10-11H,6-9H2,1-5H3
InChIKeyRMAQJERYFKOEOF-UHFFFAOYSA-N
XLogP1.91
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone (CID 171905624) is [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1C(=O)N1CCOCC1.
What is the InChIKey of [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone?
The InChIKey is RMAQJERYFKOEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BFNO4/c1-12-10-13(19-24-17(2,3)18(4,5)25-19)11-14(20)15(12)16(22)21-6-8-23-9-7-21/h10-11H,6-9H2,1-5H3.
What are the key properties of [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone?
[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone has a molecular weight of 349.21 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 171905624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).