(4-acetyl-3-fluorophenoxy)methyl-trifluoroboranuide

C9H8BF4O2- — CID 107719077

IUPAC(4-acetyl-3-fluorophenoxy)methyl-trifluoroboranuide
SMILESCC(=O)c1ccc(OC[B-](F)(F)F)cc1F
InChIInChI=1S/C9H8BF4O2/c1-6(15)8-3-2-7(4-9(8)11)16-5-10(12,13)14/h2-4H,5H2,1H3/q-1
InChIKeyBKOOAYXMSMZFQM-UHFFFAOYSA-N
MW234.97 g/mol
LogP2.79
Rot. Bonds4

About (4-acetyl-3-fluorophenoxy)methyl-trifluoroboranuide

(4-acetyl-3-fluorophenoxy)methyl-trifluoroboranuide (PubChem CID 107719077) has the molecular formula C9H8BF4O2- and a molecular weight of 234.97 g/mol. Its IUPAC name is (4-acetyl-3-fluorophenoxy)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(4-acetyl-3-fluorophenoxy)methyl-trifluoroboranuide
PubChem CID107719077
Molecular FormulaC9H8BF4O2-
Molecular Weight234.97 g/mol
Exact Mass235.06
IUPAC Name(4-acetyl-3-fluorophenoxy)methyl-trifluoroboranuide
SMILESCC(=O)c1ccc(OC[B-](F)(F)F)cc1F
InChIInChI=1S/C9H8BF4O2/c1-6(15)8-3-2-7(4-9(8)11)16-5-10(12,13)14/h2-4H,5H2,1H3/q-1
InChIKeyBKOOAYXMSMZFQM-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.97
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-fluoro-4-(methoxymethoxy)phenyl]ethanone
CID 22363866
1-(4-butoxy-2-fluorophenyl)ethanone
CID 2773433
5-(4-acetyl-3-fluorophenoxy)pentan-2-one
CID 107717486
1-[2-fluoro-4-(2-methylidenebutoxy)phenyl]ethanone
CID 103907370
1-[2-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]ethanone
CID 91863363
ethyl 2-(4-acetyl-3-fluorophenoxy)acetate
CID 69405523
1-[4-[2-(chloromethyl)prop-2-enoxy]-2-fluorophenyl]ethanone
CID 107715578
1-[4-[(2-ethylphenyl)methoxy]-2-fluorophenyl]ethanone
CID 91863374
1-[2-fluoro-4-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone
CID 104922117
3-(4-acetyl-3-fluorophenoxy)butan-2-one
CID 107717446
4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile
CID 91863386
1-[2-fluoro-4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]ethanone
CID 111975975

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-3-fluorophenoxy)methyl-trifluoroboranuide?
The IUPAC name of (4-acetyl-3-fluorophenoxy)methyl-trifluoroboranuide (CID 107719077) is (4-acetyl-3-fluorophenoxy)methyl-trifluoroboranuide.
What is the SMILES notation for (4-acetyl-3-fluorophenoxy)methyl-trifluoroboranuide?
The canonical SMILES for (4-acetyl-3-fluorophenoxy)methyl-trifluoroboranuide is CC(=O)c1ccc(OC[B-](F)(F)F)cc1F.
What is the InChIKey of (4-acetyl-3-fluorophenoxy)methyl-trifluoroboranuide?
The InChIKey is BKOOAYXMSMZFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BF4O2/c1-6(15)8-3-2-7(4-9(8)11)16-5-10(12,13)14/h2-4H,5H2,1H3/q-1.
What are the key properties of (4-acetyl-3-fluorophenoxy)methyl-trifluoroboranuide?
(4-acetyl-3-fluorophenoxy)methyl-trifluoroboranuide has a molecular weight of 234.97 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-3-fluorophenoxy)methyl-trifluoroboranuide is sourced from PubChem (CID 107719077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).