2,5-difluoro-3,6-bis(trifluoromethyl)terephthalic acid;3-fluoro-4,5,6-tris(trifluoromethyl)phthalic acid

C21H4F18O8 — CID 160782852

IUPAC2,5-difluoro-3,6-bis(trifluoromethyl)terephthalic acid;3-fluoro-4,5,6-tris(trifluoromethyl)phthalic acid
SMILESO=C(O)c1c(F)c(C(F)(F)F)c(C(=O)O)c(F)c1C(F)(F)F.O=C(O)c1c(F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C11H2F10O4.C10H2F8O4/c12-6-2(8(24)25)1(7(22)23)3(9(13,14)15)4(10(16,17)18)5(6)11(19,20)21;11-5-1(7(19)20)3(9(13,14)15)6(12)2(8(21)22)4(5)10(16,17)18/h(H,22,23)(H,24,25);(H,19,20)(H,21,22)
InChIKeySAUQOLJUVYELJU-UHFFFAOYSA-N
MW726.22 g/mol
LogP7.68
Rot. Bonds4

About 2,5-difluoro-3,6-bis(trifluoromethyl)terephthalic acid;3-fluoro-4,5,6-tris(trifluoromethyl)phthalic acid

2,5-difluoro-3,6-bis(trifluoromethyl)terephthalic acid;3-fluoro-4,5,6-tris(trifluoromethyl)phthalic acid (PubChem CID 160782852) has the molecular formula C21H4F18O8 and a molecular weight of 726.22 g/mol. Its IUPAC name is 2,5-difluoro-3,6-bis(trifluoromethyl)terephthalic acid;3-fluoro-4,5,6-tris(trifluoromethyl)phthalic acid.

Molecular Properties

Compound Name2,5-difluoro-3,6-bis(trifluoromethyl)terephthalic acid;3-fluoro-4,5,6-tris(trifluoromethyl)phthalic acid
PubChem CID160782852
Molecular FormulaC21H4F18O8
Molecular Weight726.22 g/mol
Exact Mass725.96
IUPAC Name2,5-difluoro-3,6-bis(trifluoromethyl)terephthalic acid;3-fluoro-4,5,6-tris(trifluoromethyl)phthalic acid
SMILESO=C(O)c1c(F)c(C(F)(F)F)c(C(=O)O)c(F)c1C(F)(F)F.O=C(O)c1c(F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C11H2F10O4.C10H2F8O4/c12-6-2(8(24)25)1(7(22)23)3(9(13,14)15)4(10(16,17)18)5(6)11(19,20)21;11-5-1(7(19)20)3(9(13,14)15)6(12)2(8(21)22)4(5)10(16,17)18/h(H,22,23)(H,24,25);(H,19,20)(H,21,22)
InChIKeySAUQOLJUVYELJU-UHFFFAOYSA-N
XLogP7.68
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.22
LogP ≤ 57.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic acid
CID 2776796
2,6-difluoro-3,4,5-tris(trifluoromethyl)benzoyl chloride
CID 141293558
4-[(3,4-dicarboxy-2,5,6-trifluorophenyl)-difluoromethyl]-3,5,6-trifluorophthalic acid
CID 23304024
2,4,6-trifluoro-3-(trifluoromethyl)benzoic acid
CID 2777996
4-amino-2,6-difluoro-3-(trifluoromethyl)benzoic acid
CID 19986955
mercury;3,4,5,6-tetrafluorophthalic acid
CID 87844638
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
ethane;2,3,5,6-tetrafluoroterephthalic acid
CID 142538632
cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)
CID 135046490
alumane;2,3,4,5,6-pentafluorobenzoic acid
CID 175014450
3-(2,3-dicarboxy-4,5,6-trifluorobenzoyl)-4,5,6-trifluorophthalic acid
CID 19891320
4,5-bis(dihydroxymethyl)-3,6-difluorophthalic acid
CID 54459216

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-3,6-bis(trifluoromethyl)terephthalic acid;3-fluoro-4,5,6-tris(trifluoromethyl)phthalic acid?
The IUPAC name of 2,5-difluoro-3,6-bis(trifluoromethyl)terephthalic acid;3-fluoro-4,5,6-tris(trifluoromethyl)phthalic acid (CID 160782852) is 2,5-difluoro-3,6-bis(trifluoromethyl)terephthalic acid;3-fluoro-4,5,6-tris(trifluoromethyl)phthalic acid.
What is the SMILES notation for 2,5-difluoro-3,6-bis(trifluoromethyl)terephthalic acid;3-fluoro-4,5,6-tris(trifluoromethyl)phthalic acid?
The canonical SMILES for 2,5-difluoro-3,6-bis(trifluoromethyl)terephthalic acid;3-fluoro-4,5,6-tris(trifluoromethyl)phthalic acid is O=C(O)c1c(F)c(C(F)(F)F)c(C(=O)O)c(F)c1C(F)(F)F.O=C(O)c1c(F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 2,5-difluoro-3,6-bis(trifluoromethyl)terephthalic acid;3-fluoro-4,5,6-tris(trifluoromethyl)phthalic acid?
The InChIKey is SAUQOLJUVYELJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H2F10O4.C10H2F8O4/c12-6-2(8(24)25)1(7(22)23)3(9(13,14)15)4(10(16,17)18)5(6)11(19,20)21;11-5-1(7(19)20)3(9(13,14)15)6(12)2(8(21)22)4(5)10(16,17)18/h(H,22,23)(H,24,25);(H,19,20)(H,21,22).
What are the key properties of 2,5-difluoro-3,6-bis(trifluoromethyl)terephthalic acid;3-fluoro-4,5,6-tris(trifluoromethyl)phthalic acid?
2,5-difluoro-3,6-bis(trifluoromethyl)terephthalic acid;3-fluoro-4,5,6-tris(trifluoromethyl)phthalic acid has a molecular weight of 726.22 g/mol, XLogP of 7.68, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-3,6-bis(trifluoromethyl)terephthalic acid;3-fluoro-4,5,6-tris(trifluoromethyl)phthalic acid is sourced from PubChem (CID 160782852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).