[2-decoxy-5-(trifluoromethyl)phenyl]boronic acid

C17H26BF3O3 — CID 150144384

IUPAC[2-decoxy-5-(trifluoromethyl)phenyl]boronic acid
SMILESCCCCCCCCCCOc1ccc(C(F)(F)F)cc1B(O)O
InChIInChI=1S/C17H26BF3O3/c1-2-3-4-5-6-7-8-9-12-24-16-11-10-14(17(19,20)21)13-15(16)18(22)23/h10-11,13,22-23H,2-9,12H2,1H3
InChIKeyFDYFCMDTJGKGFQ-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.90
Rot. Bonds11

About [2-decoxy-5-(trifluoromethyl)phenyl]boronic acid

[2-decoxy-5-(trifluoromethyl)phenyl]boronic acid (PubChem CID 150144384) has the molecular formula C17H26BF3O3 and a molecular weight of 346.20 g/mol. Its IUPAC name is [2-decoxy-5-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-decoxy-5-(trifluoromethyl)phenyl]boronic acid
PubChem CID150144384
Molecular FormulaC17H26BF3O3
Molecular Weight346.20 g/mol
Exact Mass346.19
IUPAC Name[2-decoxy-5-(trifluoromethyl)phenyl]boronic acid
SMILESCCCCCCCCCCOc1ccc(C(F)(F)F)cc1B(O)O
InChIInChI=1S/C17H26BF3O3/c1-2-3-4-5-6-7-8-9-12-24-16-11-10-14(17(19,20)21)13-15(16)18(22)23/h10-11,13,22-23H,2-9,12H2,1H3
InChIKeyFDYFCMDTJGKGFQ-UHFFFAOYSA-N
XLogP3.90
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.90
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

(5-methoxy-2-pentoxyphenyl)boronic acid
CID 104706038
2-pentoxy-5-(trifluoromethyl)benzenecarboximidamide
CID 43275185
[2-butoxy-5-(trifluoromethyl)phenyl]methanamine
CID 43267438
1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
CID 59384446
3,4-di(tridecoxy)benzoic acid
CID 66940296
deuterio 4-octoxy-3-(trifluoromethyl)benzoate
CID 87208359
(1R,5R)-3-hydroxy-8-[2-pentoxy-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
CID 53303876
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
1,4,5,8-tetrahexoxyanthracene
CID 101142141
2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 43153698
[5-fluoro-2-(4-methoxybutoxy)phenyl]boronic acid
CID 104648202
tris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol
CID 42624735

Frequently Asked Questions

What is the IUPAC name of [2-decoxy-5-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [2-decoxy-5-(trifluoromethyl)phenyl]boronic acid (CID 150144384) is [2-decoxy-5-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [2-decoxy-5-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [2-decoxy-5-(trifluoromethyl)phenyl]boronic acid is CCCCCCCCCCOc1ccc(C(F)(F)F)cc1B(O)O.
What is the InChIKey of [2-decoxy-5-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is FDYFCMDTJGKGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BF3O3/c1-2-3-4-5-6-7-8-9-12-24-16-11-10-14(17(19,20)21)13-15(16)18(22)23/h10-11,13,22-23H,2-9,12H2,1H3.
What are the key properties of [2-decoxy-5-(trifluoromethyl)phenyl]boronic acid?
[2-decoxy-5-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 346.20 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-decoxy-5-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 150144384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).