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

C10H11BF4O3 — CID 82955917

IUPAC[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(COCCC(F)(F)F)c(F)c1
InChIInChI=1S/C10H11BF4O3/c12-9-5-8(11(16)17)2-1-7(9)6-18-4-3-10(13,14)15/h1-2,5,16-17H,3-4,6H2
InChIKeySEIFNZAATARZKH-UHFFFAOYSA-N
MW266.00 g/mol
LogP0.97
Rot. Bonds5

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

[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid (PubChem CID 82955917) has the molecular formula C10H11BF4O3 and a molecular weight of 266.00 g/mol. Its IUPAC name is [3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid
PubChem CID82955917
Molecular FormulaC10H11BF4O3
Molecular Weight266.00 g/mol
Exact Mass266.07
IUPAC Name[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(COCCC(F)(F)F)c(F)c1
InChIInChI=1S/C10H11BF4O3/c12-9-5-8(11(16)17)2-1-7(9)6-18-4-3-10(13,14)15/h1-2,5,16-17H,3-4,6H2
InChIKeySEIFNZAATARZKH-UHFFFAOYSA-N
XLogP0.97
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.00
LogP ≤ 50.97
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-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid
CID 82953969
3-fluoro-N'-hydroxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide
CID 82955096
[2-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid
CID 82953780
4-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]but-3-yn-1-ol
CID 82958874
[4-[(2,6-difluorophenoxy)methyl]-3-fluorophenyl]boronic acid
CID 81269909
3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine
CID 82954541
5-chloro-2-(3,3,3-trifluoropropoxymethyl)aniline
CID 82955578
4-fluoro-3-(3,3,3-trifluoropropoxymethyl)benzohydrazide
CID 107458270
[3-fluoro-4-(oxolan-3-yloxymethyl)phenyl]boronic acid
CID 63556693
4-borono-2-(3,3,3-trifluoropropoxy)benzoic acid
CID 131873409
2-bromo-4-fluoro-1-(4,4,4-trifluorobutoxymethyl)benzene
CID 82787646
3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide
CID 24709272

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid?
The IUPAC name of [3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid (CID 82955917) is [3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid?
The canonical SMILES for [3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid is OB(O)c1ccc(COCCC(F)(F)F)c(F)c1.
What is the InChIKey of [3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid?
The InChIKey is SEIFNZAATARZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BF4O3/c12-9-5-8(11(16)17)2-1-7(9)6-18-4-3-10(13,14)15/h1-2,5,16-17H,3-4,6H2.
What are the key properties of [3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid?
[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid has a molecular weight of 266.00 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid is sourced from PubChem (CID 82955917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).