[4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid

C10H12BF3O3 — CID 82953969

IUPAC[4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(COCCC(F)(F)F)cc1
InChIInChI=1S/C10H12BF3O3/c12-10(13,14)5-6-17-7-8-1-3-9(4-2-8)11(15)16/h1-4,15-16H,5-7H2
InChIKeyYFEDYNVWSPGTJP-UHFFFAOYSA-N
MW248.01 g/mol
LogP0.84
Rot. Bonds5

About [4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid

[4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid (PubChem CID 82953969) has the molecular formula C10H12BF3O3 and a molecular weight of 248.01 g/mol. Its IUPAC name is [4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid
PubChem CID82953969
Molecular FormulaC10H12BF3O3
Molecular Weight248.01 g/mol
Exact Mass248.08
IUPAC Name[4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(COCCC(F)(F)F)cc1
InChIInChI=1S/C10H12BF3O3/c12-10(13,14)5-6-17-7-8-1-3-9(4-2-8)11(15)16/h1-4,15-16H,5-7H2
InChIKeyYFEDYNVWSPGTJP-UHFFFAOYSA-N
XLogP0.84
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.01
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-bromoethoxymethyl)phenyl]boronic acid
CID 119083702
[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid
CID 82955917
2-[4-(3,3,3-trifluoropropoxymethyl)phenyl]acetic acid
CID 105345021
[2-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid
CID 82953780
[4-[2-(4,4,4-trifluorobutoxy)ethoxy]phenyl]boronic acid
CID 82789983
[4-(2-phenylmethoxyethoxy)phenyl]boronic acid
CID 23134166
[4-[(4-boronophenoxy)methyl]phenyl]boronic acid
CID 58343824
2-[4-(3,3,3-trifluoropropoxymethyl)phenyl]propanehydrazide
CID 105351573
1-iodo-4-(8,8,8-trifluorooctoxymethyl)benzene
CID 54310842
N'-hydroxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide
CID 82788437
[4-(2,2,2-trifluoroethoxymethoxy)phenyl]boronic acid
CID 106705303
2-methoxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide
CID 106791383

Frequently Asked Questions

What is the IUPAC name of [4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid?
The IUPAC name of [4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid (CID 82953969) is [4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid.
What is the SMILES notation for [4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid?
The canonical SMILES for [4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid is OB(O)c1ccc(COCCC(F)(F)F)cc1.
What is the InChIKey of [4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid?
The InChIKey is YFEDYNVWSPGTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BF3O3/c12-10(13,14)5-6-17-7-8-1-3-9(4-2-8)11(15)16/h1-4,15-16H,5-7H2.
What are the key properties of [4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid?
[4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid has a molecular weight of 248.01 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid is sourced from PubChem (CID 82953969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).