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

C24H16F6O4 — CID 91754080

IUPACbis[[2-(trifluoromethyl)phenyl]methyl] benzene-1,2-dicarboxylate
SMILESO=C(OCc1ccccc1C(F)(F)F)c1ccccc1C(=O)OCc1ccccc1C(F)(F)F
InChIInChI=1S/C24H16F6O4/c25-23(26,27)19-11-5-1-7-15(19)13-33-21(31)17-9-3-4-10-18(17)22(32)34-14-16-8-2-6-12-20(16)24(28,29)30/h1-12H,13-14H2
InChIKeyHQZDVFVHGMRAOZ-UHFFFAOYSA-N
MW482.38 g/mol
LogP6.44
Rot. Bonds6

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

bis[[2-(trifluoromethyl)phenyl]methyl] benzene-1,2-dicarboxylate (PubChem CID 91754080) has the molecular formula C24H16F6O4 and a molecular weight of 482.38 g/mol. Its IUPAC name is bis[[2-(trifluoromethyl)phenyl]methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[[2-(trifluoromethyl)phenyl]methyl] benzene-1,2-dicarboxylate
PubChem CID91754080
Molecular FormulaC24H16F6O4
Molecular Weight482.38 g/mol
Exact Mass482.10
IUPAC Namebis[[2-(trifluoromethyl)phenyl]methyl] benzene-1,2-dicarboxylate
SMILESO=C(OCc1ccccc1C(F)(F)F)c1ccccc1C(=O)OCc1ccccc1C(F)(F)F
InChIInChI=1S/C24H16F6O4/c25-23(26,27)19-11-5-1-7-15(19)13-33-21(31)17-9-3-4-10-18(17)22(32)34-14-16-8-2-6-12-20(16)24(28,29)30/h1-12H,13-14H2
InChIKeyHQZDVFVHGMRAOZ-UHFFFAOYSA-N
XLogP6.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.38
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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O-[[2-(trifluoromethyl)phenyl]methyl]hydroxylamine;hydrochloride
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2,2,2-trichloroethyl 2-(trifluoromethyl)benzoate
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bis[[2-(2-methylpropyl)phenyl]methyl] benzene-1,2-dicarboxylate
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2-[2-(trifluoromethyl)phenyl]acetyl bromide
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Frequently Asked Questions

What is the IUPAC name of bis[[2-(trifluoromethyl)phenyl]methyl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[[2-(trifluoromethyl)phenyl]methyl] benzene-1,2-dicarboxylate (CID 91754080) is bis[[2-(trifluoromethyl)phenyl]methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[[2-(trifluoromethyl)phenyl]methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[[2-(trifluoromethyl)phenyl]methyl] benzene-1,2-dicarboxylate is O=C(OCc1ccccc1C(F)(F)F)c1ccccc1C(=O)OCc1ccccc1C(F)(F)F.
What is the InChIKey of bis[[2-(trifluoromethyl)phenyl]methyl] benzene-1,2-dicarboxylate?
The InChIKey is HQZDVFVHGMRAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6O4/c25-23(26,27)19-11-5-1-7-15(19)13-33-21(31)17-9-3-4-10-18(17)22(32)34-14-16-8-2-6-12-20(16)24(28,29)30/h1-12H,13-14H2.
What are the key properties of bis[[2-(trifluoromethyl)phenyl]methyl] benzene-1,2-dicarboxylate?
bis[[2-(trifluoromethyl)phenyl]methyl] benzene-1,2-dicarboxylate has a molecular weight of 482.38 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[2-(trifluoromethyl)phenyl]methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 91754080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).