bis[[4-(trifluoromethyl)phenyl]methyl] pentanedioate

C21H18F6O4 — CID 91708374

IUPACbis[[4-(trifluoromethyl)phenyl]methyl] pentanedioate
SMILESO=C(CCCC(=O)OCc1ccc(C(F)(F)F)cc1)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F6O4/c22-20(23,24)16-8-4-14(5-9-16)12-30-18(28)2-1-3-19(29)31-13-15-6-10-17(11-7-15)21(25,26)27/h4-11H,1-3,12-13H2
InChIKeyAUUSXXRTGNQAQF-UHFFFAOYSA-N
MW448.36 g/mol
LogP5.68
Rot. Bonds8

About bis[[4-(trifluoromethyl)phenyl]methyl] pentanedioate

bis[[4-(trifluoromethyl)phenyl]methyl] pentanedioate (PubChem CID 91708374) has the molecular formula C21H18F6O4 and a molecular weight of 448.36 g/mol. Its IUPAC name is bis[[4-(trifluoromethyl)phenyl]methyl] pentanedioate.

Molecular Properties

Compound Namebis[[4-(trifluoromethyl)phenyl]methyl] pentanedioate
PubChem CID91708374
Molecular FormulaC21H18F6O4
Molecular Weight448.36 g/mol
Exact Mass448.11
IUPAC Namebis[[4-(trifluoromethyl)phenyl]methyl] pentanedioate
SMILESO=C(CCCC(=O)OCc1ccc(C(F)(F)F)cc1)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F6O4/c22-20(23,24)16-8-4-14(5-9-16)12-30-18(28)2-1-3-19(29)31-13-15-6-10-17(11-7-15)21(25,26)27/h4-11H,1-3,12-13H2
InChIKeyAUUSXXRTGNQAQF-UHFFFAOYSA-N
XLogP5.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis[[4-(trifluoromethyl)phenyl]methyl] pentanedioate?
The IUPAC name of bis[[4-(trifluoromethyl)phenyl]methyl] pentanedioate (CID 91708374) is bis[[4-(trifluoromethyl)phenyl]methyl] pentanedioate.
What is the SMILES notation for bis[[4-(trifluoromethyl)phenyl]methyl] pentanedioate?
The canonical SMILES for bis[[4-(trifluoromethyl)phenyl]methyl] pentanedioate is O=C(CCCC(=O)OCc1ccc(C(F)(F)F)cc1)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of bis[[4-(trifluoromethyl)phenyl]methyl] pentanedioate?
The InChIKey is AUUSXXRTGNQAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6O4/c22-20(23,24)16-8-4-14(5-9-16)12-30-18(28)2-1-3-19(29)31-13-15-6-10-17(11-7-15)21(25,26)27/h4-11H,1-3,12-13H2.
What are the key properties of bis[[4-(trifluoromethyl)phenyl]methyl] pentanedioate?
bis[[4-(trifluoromethyl)phenyl]methyl] pentanedioate has a molecular weight of 448.36 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[4-(trifluoromethyl)phenyl]methyl] pentanedioate is sourced from PubChem (CID 91708374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).