[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-undecyl-1,3,2-dioxaborinan-2-yl)benzoate

C36H50BF3O6 — CID 67872069

IUPAC[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-undecyl-1,3,2-dioxaborinan-2-yl)benzoate
SMILESCCCCCCCCCCCC1COB(c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)OC1
InChIInChI=1S/C36H50BF3O6/c1-3-5-7-9-10-11-12-13-14-16-28-26-43-37(44-27-28)31-22-18-29(19-23-31)34(41)45-32-24-20-30(21-25-32)35(42)46-33(36(38,39)40)17-15-8-6-4-2/h18-25,28,33H,3-17,26-27H2,1-2H3
InChIKeyFEGKSVLLFDMUGC-UHFFFAOYSA-N
MW646.60 g/mol
LogP9.24
Rot. Bonds20

About [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-undecyl-1,3,2-dioxaborinan-2-yl)benzoate

[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-undecyl-1,3,2-dioxaborinan-2-yl)benzoate (PubChem CID 67872069) has the molecular formula C36H50BF3O6 and a molecular weight of 646.60 g/mol. Its IUPAC name is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-undecyl-1,3,2-dioxaborinan-2-yl)benzoate.

Molecular Properties

Compound Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-undecyl-1,3,2-dioxaborinan-2-yl)benzoate
PubChem CID67872069
Molecular FormulaC36H50BF3O6
Molecular Weight646.60 g/mol
Exact Mass646.37
IUPAC Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-undecyl-1,3,2-dioxaborinan-2-yl)benzoate
SMILESCCCCCCCCCCCC1COB(c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)OC1
InChIInChI=1S/C36H50BF3O6/c1-3-5-7-9-10-11-12-13-14-16-28-26-43-37(44-27-28)31-22-18-29(19-23-31)34(41)45-32-24-20-30(21-25-32)35(42)46-33(36(38,39)40)17-15-8-6-4-2/h18-25,28,33H,3-17,26-27H2,1-2H3
InChIKeyFEGKSVLLFDMUGC-UHFFFAOYSA-N
XLogP9.24
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.60
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 14437599
4-(5-decyl-1,3,2-dioxaborinan-2-yl)benzoic acid
CID 14549142
(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 19782868
2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate
CID 67568293
[4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-[4-[11-[(3-methyloxetan-2-yl)methoxy]undecoxy]phenyl]benzoate
CID 54107346
[4-[(2R)-1,1,1-trifluoro-12-[4-[4-[(11S)-12,12,12-trifluoro-11-[4-[4-(4-octoxyphenyl)benzoyl]oxybenzoyl]oxydodecyl]phenyl]phenyl]dodecan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 101266588
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 14745801
6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid
CID 14693237
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate
CID 139628848
[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
CID 14794295
[(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate
CID 70281991

Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-undecyl-1,3,2-dioxaborinan-2-yl)benzoate?
The IUPAC name of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-undecyl-1,3,2-dioxaborinan-2-yl)benzoate (CID 67872069) is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-undecyl-1,3,2-dioxaborinan-2-yl)benzoate.
What is the SMILES notation for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-undecyl-1,3,2-dioxaborinan-2-yl)benzoate?
The canonical SMILES for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-undecyl-1,3,2-dioxaborinan-2-yl)benzoate is CCCCCCCCCCCC1COB(c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)OC1.
What is the InChIKey of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-undecyl-1,3,2-dioxaborinan-2-yl)benzoate?
The InChIKey is FEGKSVLLFDMUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50BF3O6/c1-3-5-7-9-10-11-12-13-14-16-28-26-43-37(44-27-28)31-22-18-29(19-23-31)34(41)45-32-24-20-30(21-25-32)35(42)46-33(36(38,39)40)17-15-8-6-4-2/h18-25,28,33H,3-17,26-27H2,1-2H3.
What are the key properties of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-undecyl-1,3,2-dioxaborinan-2-yl)benzoate?
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-undecyl-1,3,2-dioxaborinan-2-yl)benzoate has a molecular weight of 646.60 g/mol, XLogP of 9.24, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-undecyl-1,3,2-dioxaborinan-2-yl)benzoate is sourced from PubChem (CID 67872069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).