bis[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] benzene-1,4-dicarboxylate

C24H14F8O4 — CID 91727143

IUPACbis[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] benzene-1,4-dicarboxylate
SMILESO=C(OCc1c(F)cccc1C(F)(F)F)c1ccc(C(=O)OCc2c(F)cccc2C(F)(F)F)cc1
InChIInChI=1S/C24H14F8O4/c25-19-5-1-3-17(23(27,28)29)15(19)11-35-21(33)13-7-9-14(10-8-13)22(34)36-12-16-18(24(30,31)32)4-2-6-20(16)26/h1-10H,11-12H2
InChIKeyPZPUQQXKRSWMRW-UHFFFAOYSA-N
MW518.36 g/mol
LogP6.72
Rot. Bonds6

About bis[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] benzene-1,4-dicarboxylate

bis[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] benzene-1,4-dicarboxylate (PubChem CID 91727143) has the molecular formula C24H14F8O4 and a molecular weight of 518.36 g/mol. Its IUPAC name is bis[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] benzene-1,4-dicarboxylate
PubChem CID91727143
Molecular FormulaC24H14F8O4
Molecular Weight518.36 g/mol
Exact Mass518.08
IUPAC Namebis[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] benzene-1,4-dicarboxylate
SMILESO=C(OCc1c(F)cccc1C(F)(F)F)c1ccc(C(=O)OCc2c(F)cccc2C(F)(F)F)cc1
InChIInChI=1S/C24H14F8O4/c25-19-5-1-3-17(23(27,28)29)15(19)11-35-21(33)13-7-9-14(10-8-13)22(34)36-12-16-18(24(30,31)32)4-2-6-20(16)26/h1-10H,11-12H2
InChIKeyPZPUQQXKRSWMRW-UHFFFAOYSA-N
XLogP6.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.36
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Dicyclohexyl phthalate
CID 6777
Butyl Benzyl Phthalate
CID 2347
Dimethyl 4,4'-biphenyldicarboxylate
CID 13099
Dibenzyl phthalate
CID 220773
Trimethylolethyl tribenzoate
CID 20168
1,4-Bis(benzoyloxymethyl)cyclohexane
CID 118244
Ethyl-p-((E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-1-propenyl)benzoate
CID 6437076
Ethyl 2-naphthoate
CID 76363
Ethyl (1,1'-biphenyl)-4-carboxylate
CID 238201
Diethyl 4,4'-biphenyldicarboxylate
CID 261553
Diphenylmethyl benzoate
CID 280558
3,4-Diphenylisochromen-1-one
CID 244746

Frequently Asked Questions

What is the IUPAC name of bis[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] benzene-1,4-dicarboxylate (CID 91727143) is bis[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] benzene-1,4-dicarboxylate is O=C(OCc1c(F)cccc1C(F)(F)F)c1ccc(C(=O)OCc2c(F)cccc2C(F)(F)F)cc1.
What is the InChIKey of bis[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] benzene-1,4-dicarboxylate?
The InChIKey is PZPUQQXKRSWMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F8O4/c25-19-5-1-3-17(23(27,28)29)15(19)11-35-21(33)13-7-9-14(10-8-13)22(34)36-12-16-18(24(30,31)32)4-2-6-20(16)26/h1-10H,11-12H2.
What are the key properties of bis[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] benzene-1,4-dicarboxylate?
bis[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] benzene-1,4-dicarboxylate has a molecular weight of 518.36 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 91727143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).