4,5,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzene-1,3-dicarboxylic acid

C17H6F18O7 — CID 87229395

IUPAC4,5,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(O)(C(F)(F)F)C(F)(F)F)c(C(O)(C(F)(F)F)C(F)(F)F)c1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H6F18O7/c18-12(19,20)9(40,13(21,22)23)4-2(7(36)37)1-3(8(38)39)5(10(41,14(24,25)26)15(27,28)29)6(4)11(42,16(30,31)32)17(33,34)35/h1,40-42H,(H,36,37)(H,38,39)
InChIKeyYVMCPFCQJQXJTA-UHFFFAOYSA-N
MW664.19 g/mol
LogP5.02
Rot. Bonds5

About 4,5,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzene-1,3-dicarboxylic acid

4,5,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzene-1,3-dicarboxylic acid (PubChem CID 87229395) has the molecular formula C17H6F18O7 and a molecular weight of 664.19 g/mol. Its IUPAC name is 4,5,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4,5,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzene-1,3-dicarboxylic acid
PubChem CID87229395
Molecular FormulaC17H6F18O7
Molecular Weight664.19 g/mol
Exact Mass663.98
IUPAC Name4,5,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(O)(C(F)(F)F)C(F)(F)F)c(C(O)(C(F)(F)F)C(F)(F)F)c1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H6F18O7/c18-12(19,20)9(40,13(21,22)23)4-2(7(36)37)1-3(8(38)39)5(10(41,14(24,25)26)15(27,28)29)6(4)11(42,16(30,31)32)17(33,34)35/h1,40-42H,(H,36,37)(H,38,39)
InChIKeyYVMCPFCQJQXJTA-UHFFFAOYSA-N
XLogP5.02
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.19
LogP ≤ 55.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1,2,2,3,3,3-heptafluoropropyl)benzene-1,3-dicarboxylic acid
CID 154265590
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
4-[2-(2,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,3-dicarboxylic acid
CID 22156069
benzene-1,2,4,5-tetracarboxylic acid;ethene
CID 69404870
potassium;benzene-1,2,4,5-tetracarboxylic acid;hydride
CID 174674645
4-[2-(3,4-dicarboxyphenyl)-1,1,2,2-tetrafluoroethyl]phthalic acid
CID 118000585
5-methyl-2,3-bis(trifluoromethyl)benzoic acid
CID 119020616
4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid
CID 22908511
2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)terephthalic acid
CID 102492751
1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 631065
2-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 14384432
2-amino-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 167162361

Frequently Asked Questions

What is the IUPAC name of 4,5,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4,5,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzene-1,3-dicarboxylic acid (CID 87229395) is 4,5,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4,5,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4,5,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)c(C(O)(C(F)(F)F)C(F)(F)F)c(C(O)(C(F)(F)F)C(F)(F)F)c1C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,5,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is YVMCPFCQJQXJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H6F18O7/c18-12(19,20)9(40,13(21,22)23)4-2(7(36)37)1-3(8(38)39)5(10(41,14(24,25)26)15(27,28)29)6(4)11(42,16(30,31)32)17(33,34)35/h1,40-42H,(H,36,37)(H,38,39).
What are the key properties of 4,5,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzene-1,3-dicarboxylic acid?
4,5,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 664.19 g/mol, XLogP of 5.02, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 87229395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).