[4-(2-ethoxy-2-oxoethoxy)phenyl]-trifluoroboranuide

C10H11BF3O3- — CID 46739273

IUPAC[4-(2-ethoxy-2-oxoethoxy)phenyl]-trifluoroboranuide
SMILESCCOC(=O)COc1ccc([B-](F)(F)F)cc1
InChIInChI=1S/C10H11BF3O3/c1-2-16-10(15)7-17-9-5-3-8(4-6-9)11(12,13)14/h3-6H,2,7H2,1H3/q-1
InChIKeyVEQIQNMONIMGCH-UHFFFAOYSA-N
MW247.00 g/mol
LogP1.68
Rot. Bonds5

About [4-(2-ethoxy-2-oxoethoxy)phenyl]-trifluoroboranuide

[4-(2-ethoxy-2-oxoethoxy)phenyl]-trifluoroboranuide (PubChem CID 46739273) has the molecular formula C10H11BF3O3- and a molecular weight of 247.00 g/mol. Its IUPAC name is [4-(2-ethoxy-2-oxoethoxy)phenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[4-(2-ethoxy-2-oxoethoxy)phenyl]-trifluoroboranuide
PubChem CID46739273
Molecular FormulaC10H11BF3O3-
Molecular Weight247.00 g/mol
Exact Mass247.08
IUPAC Name[4-(2-ethoxy-2-oxoethoxy)phenyl]-trifluoroboranuide
SMILESCCOC(=O)COc1ccc([B-](F)(F)F)cc1
InChIInChI=1S/C10H11BF3O3/c1-2-16-10(15)7-17-9-5-3-8(4-6-9)11(12,13)14/h3-6H,2,7H2,1H3/q-1
InChIKeyVEQIQNMONIMGCH-UHFFFAOYSA-N
XLogP1.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.00
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
ethyl 2-[4-(ethylamino)phenoxy]acetate
CID 69220443
ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate
CID 86604944
ethyl 2-(4-amino-3-methylphenoxy)acetate;hydrochloride
CID 70346506
ethyl 2-(4-acetyl-3-fluorophenoxy)acetate
CID 69405523
2-amino-5-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 107077178
ethyl 2-[4-[2-(methylamino)propyl]phenoxy]acetate
CID 113322952
ethyl 2-[4-[2-(ethylamino)propyl]phenoxy]acetate
CID 115494998
propyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]acetate
CID 14856730
ethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
CID 17065223
ethyl 2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetate
CID 86038981
2-[2-(4-methylphenoxy)acetyl]oxyethyl 2-(4-methylphenoxy)acetate
CID 90306782

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxy-2-oxoethoxy)phenyl]-trifluoroboranuide?
The IUPAC name of [4-(2-ethoxy-2-oxoethoxy)phenyl]-trifluoroboranuide (CID 46739273) is [4-(2-ethoxy-2-oxoethoxy)phenyl]-trifluoroboranuide.
What is the SMILES notation for [4-(2-ethoxy-2-oxoethoxy)phenyl]-trifluoroboranuide?
The canonical SMILES for [4-(2-ethoxy-2-oxoethoxy)phenyl]-trifluoroboranuide is CCOC(=O)COc1ccc([B-](F)(F)F)cc1.
What is the InChIKey of [4-(2-ethoxy-2-oxoethoxy)phenyl]-trifluoroboranuide?
The InChIKey is VEQIQNMONIMGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BF3O3/c1-2-16-10(15)7-17-9-5-3-8(4-6-9)11(12,13)14/h3-6H,2,7H2,1H3/q-1.
What are the key properties of [4-(2-ethoxy-2-oxoethoxy)phenyl]-trifluoroboranuide?
[4-(2-ethoxy-2-oxoethoxy)phenyl]-trifluoroboranuide has a molecular weight of 247.00 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxy-2-oxoethoxy)phenyl]-trifluoroboranuide is sourced from PubChem (CID 46739273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).