5-(hexoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborinane

C17H24BF3O4 — CID 139609166

IUPAC5-(hexoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborinane
SMILESCCCCCCOCC1COB(c2ccc(OC(F)(F)F)cc2)OC1
InChIInChI=1S/C17H24BF3O4/c1-2-3-4-5-10-22-11-14-12-23-18(24-13-14)15-6-8-16(9-7-15)25-17(19,20)21/h6-9,14H,2-5,10-13H2,1H3
InChIKeyLQTRIJSAOVVXNW-UHFFFAOYSA-N
MW360.18 g/mol
LogP3.54
Rot. Bonds9

About 5-(hexoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborinane

5-(hexoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborinane (PubChem CID 139609166) has the molecular formula C17H24BF3O4 and a molecular weight of 360.18 g/mol. Its IUPAC name is 5-(hexoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborinane.

Molecular Properties

Compound Name5-(hexoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborinane
PubChem CID139609166
Molecular FormulaC17H24BF3O4
Molecular Weight360.18 g/mol
Exact Mass360.17
IUPAC Name5-(hexoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborinane
SMILESCCCCCCOCC1COB(c2ccc(OC(F)(F)F)cc2)OC1
InChIInChI=1S/C17H24BF3O4/c1-2-3-4-5-10-22-11-14-12-23-18(24-13-14)15-6-8-16(9-7-15)25-17(19,20)21/h6-9,14H,2-5,10-13H2,1H3
InChIKeyLQTRIJSAOVVXNW-UHFFFAOYSA-N
XLogP3.54
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborinane
CID 139617397
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-hexyl-1,3,2-dioxaborinane
CID 139609117
5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
CID 19436142
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-undecyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 67872069
4-(5-decyl-1,3,2-dioxaborinan-2-yl)benzoic acid
CID 14549142
1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864922
5-hexyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane
CID 167341455
9-pentyl-3-[4-(trifluoromethoxy)phenyl]spiro[5.5]undecane
CID 15201511
(4aR,6R,8aS)-6-(4-fluorophenyl)-2-(4-hexoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine
CID 10501811
(4-cyanophenyl) 4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 14437599
2-(hexoxymethyl)oxirane;2-(pentoxymethyl)oxirane
CID 159895637
2-(tricosoxymethyl)oxirane
CID 57227005

Frequently Asked Questions

What is the IUPAC name of 5-(hexoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborinane?
The IUPAC name of 5-(hexoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborinane (CID 139609166) is 5-(hexoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborinane.
What is the SMILES notation for 5-(hexoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborinane?
The canonical SMILES for 5-(hexoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborinane is CCCCCCOCC1COB(c2ccc(OC(F)(F)F)cc2)OC1.
What is the InChIKey of 5-(hexoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborinane?
The InChIKey is LQTRIJSAOVVXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BF3O4/c1-2-3-4-5-10-22-11-14-12-23-18(24-13-14)15-6-8-16(9-7-15)25-17(19,20)21/h6-9,14H,2-5,10-13H2,1H3.
What are the key properties of 5-(hexoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborinane?
5-(hexoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborinane has a molecular weight of 360.18 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hexoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborinane is sourced from PubChem (CID 139609166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).