2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]-1-morpholin-4-ylethanone

C17H21BFNO4 — CID 67952217

IUPAC2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]-1-morpholin-4-ylethanone
SMILESC=C1OB(c2ccc(CC(=O)N3CCOCC3)c(F)c2)OC1(C)C
InChIInChI=1S/C17H21BFNO4/c1-12-17(2,3)24-18(23-12)14-5-4-13(15(19)11-14)10-16(21)20-6-8-22-9-7-20/h4-5,11H,1,6-10H2,2-3H3
InChIKeyYDLCBCUYTYXWDK-UHFFFAOYSA-N
MW333.17 g/mol
LogP1.26
Rot. Bonds3

About 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]-1-morpholin-4-ylethanone

2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]-1-morpholin-4-ylethanone (PubChem CID 67952217) has the molecular formula C17H21BFNO4 and a molecular weight of 333.17 g/mol. Its IUPAC name is 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]-1-morpholin-4-ylethanone
PubChem CID67952217
Molecular FormulaC17H21BFNO4
Molecular Weight333.17 g/mol
Exact Mass333.15
IUPAC Name2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]-1-morpholin-4-ylethanone
SMILESC=C1OB(c2ccc(CC(=O)N3CCOCC3)c(F)c2)OC1(C)C
InChIInChI=1S/C17H21BFNO4/c1-12-17(2,3)24-18(23-12)14-5-4-13(15(19)11-14)10-16(21)20-6-8-22-9-7-20/h4-5,11H,1,6-10H2,2-3H3
InChIKeyYDLCBCUYTYXWDK-UHFFFAOYSA-N
XLogP1.26
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 51.26
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-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]-1-morpholin-4-ylethanone (CID 67952217) is 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]-1-morpholin-4-ylethanone is C=C1OB(c2ccc(CC(=O)N3CCOCC3)c(F)c2)OC1(C)C.
What is the InChIKey of 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]-1-morpholin-4-ylethanone?
The InChIKey is YDLCBCUYTYXWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BFNO4/c1-12-17(2,3)24-18(23-12)14-5-4-13(15(19)11-14)10-16(21)20-6-8-22-9-7-20/h4-5,11H,1,6-10H2,2-3H3.
What are the key properties of 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]-1-morpholin-4-ylethanone?
2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]-1-morpholin-4-ylethanone has a molecular weight of 333.17 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 67952217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).