bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate

C24H16F6O4 — CID 91741868

IUPACbis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
SMILESO=C(OC(c1ccccc1)C(F)(F)F)c1ccc(C(=O)OC(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C24H16F6O4/c25-23(26,27)19(15-7-3-1-4-8-15)33-21(31)17-11-13-18(14-12-17)22(32)34-20(24(28,29)30)16-9-5-2-6-10-16/h1-14,19-20H
InChIKeyHSOPHXVPQUPZRD-UHFFFAOYSA-N
MW482.38 g/mol
LogP6.61
Rot. Bonds6

About bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate

bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate (PubChem CID 91741868) has the molecular formula C24H16F6O4 and a molecular weight of 482.38 g/mol. Its IUPAC name is bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
PubChem CID91741868
Molecular FormulaC24H16F6O4
Molecular Weight482.38 g/mol
Exact Mass482.10
IUPAC Namebis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
SMILESO=C(OC(c1ccccc1)C(F)(F)F)c1ccc(C(=O)OC(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C24H16F6O4/c25-23(26,27)19(15-7-3-1-4-8-15)33-21(31)17-11-13-18(14-12-17)22(32)34-20(24(28,29)30)16-9-5-2-6-10-16/h1-14,19-20H
InChIKeyHSOPHXVPQUPZRD-UHFFFAOYSA-N
XLogP6.61
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 ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-propyl 4-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
CID 91730810
[1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate
CID 131870725
(2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate
CID 90981293
benzhydryl 4-(trifluoromethyl)benzoate
CID 132819939
[(1R)-2,2,2-trifluoro-1-phenylethyl] 2-chloroacetate
CID 14113255
[(1R,3R)-3-hydroxy-2,2-dimethyl-1,3-diphenylpropyl] benzoate
CID 15182984
[hydroxy(phenyl)methyl] benzoate
CID 22715526
[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
CID 67736899
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
[(2S)-1,1,1-trifluoro-3-oxo-3-phenylpropan-2-yl] benzoate
CID 101242686
2-(2,2,2-trifluoro-1-phenylethoxy)acetic acid
CID 2833951
[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164728210

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate (CID 91741868) is bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate is O=C(OC(c1ccccc1)C(F)(F)F)c1ccc(C(=O)OC(c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate?
The InChIKey is HSOPHXVPQUPZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6O4/c25-23(26,27)19(15-7-3-1-4-8-15)33-21(31)17-11-13-18(14-12-17)22(32)34-20(24(28,29)30)16-9-5-2-6-10-16/h1-14,19-20H.
What are the key properties of bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate?
bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate has a molecular weight of 482.38 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 91741868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).