bis[4-fluoro-3-(trifluoromethyl)phenyl] heptanedioate

C21H16F8O4 — CID 118593253

IUPACbis[4-fluoro-3-(trifluoromethyl)phenyl] heptanedioate
SMILESO=C(CCCCCC(=O)Oc1ccc(F)c(C(F)(F)F)c1)Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C21H16F8O4/c22-16-8-6-12(10-14(16)20(24,25)26)32-18(30)4-2-1-3-5-19(31)33-13-7-9-17(23)15(11-13)21(27,28)29/h6-11H,1-5H2
InChIKeyYTEFTFRBYIWMOI-UHFFFAOYSA-N
MW484.34 g/mol
LogP6.46
Rot. Bonds8

About bis[4-fluoro-3-(trifluoromethyl)phenyl] heptanedioate

bis[4-fluoro-3-(trifluoromethyl)phenyl] heptanedioate (PubChem CID 118593253) has the molecular formula C21H16F8O4 and a molecular weight of 484.34 g/mol. Its IUPAC name is bis[4-fluoro-3-(trifluoromethyl)phenyl] heptanedioate.

Molecular Properties

Compound Namebis[4-fluoro-3-(trifluoromethyl)phenyl] heptanedioate
PubChem CID118593253
Molecular FormulaC21H16F8O4
Molecular Weight484.34 g/mol
Exact Mass484.09
IUPAC Namebis[4-fluoro-3-(trifluoromethyl)phenyl] heptanedioate
SMILESO=C(CCCCCC(=O)Oc1ccc(F)c(C(F)(F)F)c1)Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C21H16F8O4/c22-16-8-6-12(10-14(16)20(24,25)26)32-18(30)4-2-1-3-5-19(31)33-13-7-9-17(23)15(11-13)21(27,28)29/h6-11H,1-5H2
InChIKeyYTEFTFRBYIWMOI-UHFFFAOYSA-N
XLogP6.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.34
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-O-[4-chloro-3-(trifluoromethyl)phenyl] 1-O-[4-fluoro-3-(trifluoromethyl)phenyl] hexanedioate
CID 118593255
[4-fluoro-3-(trifluoromethyl)phenyl] (E)-6-oxohept-3-enoate
CID 118592802
[4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
CID 118593314
[4-chloro-3-(trifluoromethyl)phenyl] 6-oxoheptanoate
CID 118592799
[4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroethyl carbonate
CID 118593360
bis[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl] nonanedioate
CID 90070350
bis(3-fluorophenyl) hexanedioate
CID 91704929
methyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146008716
bis(3,4-dihydroxyphenyl) heptanedioate
CID 139661214
3-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methylpropanoic acid
CID 102746826
[3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate
CID 67790830
(3,4-difluorophenyl) 3-aminopropanoate
CID 82112405

Frequently Asked Questions

What is the IUPAC name of bis[4-fluoro-3-(trifluoromethyl)phenyl] heptanedioate?
The IUPAC name of bis[4-fluoro-3-(trifluoromethyl)phenyl] heptanedioate (CID 118593253) is bis[4-fluoro-3-(trifluoromethyl)phenyl] heptanedioate.
What is the SMILES notation for bis[4-fluoro-3-(trifluoromethyl)phenyl] heptanedioate?
The canonical SMILES for bis[4-fluoro-3-(trifluoromethyl)phenyl] heptanedioate is O=C(CCCCCC(=O)Oc1ccc(F)c(C(F)(F)F)c1)Oc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of bis[4-fluoro-3-(trifluoromethyl)phenyl] heptanedioate?
The InChIKey is YTEFTFRBYIWMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F8O4/c22-16-8-6-12(10-14(16)20(24,25)26)32-18(30)4-2-1-3-5-19(31)33-13-7-9-17(23)15(11-13)21(27,28)29/h6-11H,1-5H2.
What are the key properties of bis[4-fluoro-3-(trifluoromethyl)phenyl] heptanedioate?
bis[4-fluoro-3-(trifluoromethyl)phenyl] heptanedioate has a molecular weight of 484.34 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-fluoro-3-(trifluoromethyl)phenyl] heptanedioate is sourced from PubChem (CID 118593253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).