1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-octyl 2,2-diethylpropanedioate

C22H30F4O4 — CID 91705976

IUPAC1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-octyl 2,2-diethylpropanedioate
SMILESCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C22H30F4O4/c1-4-7-8-9-10-11-15-29-19(27)21(5-2,6-3)20(28)30-17-14-12-13-16(18(17)23)22(24,25)26/h12-14H,4-11,15H2,1-3H3
InChIKeyIFBTZBIALJEEHD-UHFFFAOYSA-N
MW434.47 g/mol
LogP6.46
Rot. Bonds12

About 1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-octyl 2,2-diethylpropanedioate

1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-octyl 2,2-diethylpropanedioate (PubChem CID 91705976) has the molecular formula C22H30F4O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is 1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-octyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-octyl 2,2-diethylpropanedioate
PubChem CID91705976
Molecular FormulaC22H30F4O4
Molecular Weight434.47 g/mol
Exact Mass434.21
IUPAC Name1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-octyl 2,2-diethylpropanedioate
SMILESCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C22H30F4O4/c1-4-7-8-9-10-11-15-29-19(27)21(5-2,6-3)20(28)30-17-14-12-13-16(18(17)23)22(24,25)26/h12-14H,4-11,15H2,1-3H3
InChIKeyIFBTZBIALJEEHD-UHFFFAOYSA-N
XLogP6.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.47
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-nonyl 2,2-diethylpropanedioate
CID 91705355
1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91705924
1-O-(2-fluorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91709199
4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-heptyl benzene-1,4-dicarboxylate
CID 91738377
1-O-(2,3-dimethylphenyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91709372
1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate
CID 91705938
1-O-(4-fluoro-2-methoxyphenyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91706434
1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709129
1-O-(3-fluorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91705574
1-O-decyl 3-O-(3-fluorophenyl) 2,2-diethylpropanedioate
CID 91705810
1-O-(2-acetylphenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709112
tridecyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731222

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-octyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-octyl 2,2-diethylpropanedioate (CID 91705976) is 1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-octyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-octyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-octyl 2,2-diethylpropanedioate is CCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1cccc(C(F)(F)F)c1F.
What is the InChIKey of 1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-octyl 2,2-diethylpropanedioate?
The InChIKey is IFBTZBIALJEEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F4O4/c1-4-7-8-9-10-11-15-29-19(27)21(5-2,6-3)20(28)30-17-14-12-13-16(18(17)23)22(24,25)26/h12-14H,4-11,15H2,1-3H3.
What are the key properties of 1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-octyl 2,2-diethylpropanedioate?
1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-octyl 2,2-diethylpropanedioate has a molecular weight of 434.47 g/mol, XLogP of 6.46, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-octyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91705976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).