4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]phthalic acid

C17H10F6O5 — CID 150408794

IUPAC4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]phthalic acid
SMILESO=C(O)c1ccc(-c2cccc(OC(C(F)(F)F)C(F)(F)F)c2)cc1C(=O)O
InChIInChI=1S/C17H10F6O5/c18-16(19,20)15(17(21,22)23)28-10-3-1-2-8(6-10)9-4-5-11(13(24)25)12(7-9)14(26)27/h1-7,15H,(H,24,25)(H,26,27)
InChIKeyHFIQBSPXSSOSKJ-UHFFFAOYSA-N
MW408.25 g/mol
LogP4.62
Rot. Bonds5

About 4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]phthalic acid

4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]phthalic acid (PubChem CID 150408794) has the molecular formula C17H10F6O5 and a molecular weight of 408.25 g/mol. Its IUPAC name is 4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]phthalic acid.

Molecular Properties

Compound Name4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]phthalic acid
PubChem CID150408794
Molecular FormulaC17H10F6O5
Molecular Weight408.25 g/mol
Exact Mass408.04
IUPAC Name4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]phthalic acid
SMILESO=C(O)c1ccc(-c2cccc(OC(C(F)(F)F)C(F)(F)F)c2)cc1C(=O)O
InChIInChI=1S/C17H10F6O5/c18-16(19,20)15(17(21,22)23)28-10-3-1-2-8(6-10)9-4-5-11(13(24)25)12(7-9)14(26)27/h1-7,15H,(H,24,25)(H,26,27)
InChIKeyHFIQBSPXSSOSKJ-UHFFFAOYSA-N
XLogP4.62
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]phthalic acid?
The IUPAC name of 4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]phthalic acid (CID 150408794) is 4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]phthalic acid.
What is the SMILES notation for 4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]phthalic acid?
The canonical SMILES for 4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]phthalic acid is O=C(O)c1ccc(-c2cccc(OC(C(F)(F)F)C(F)(F)F)c2)cc1C(=O)O.
What is the InChIKey of 4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]phthalic acid?
The InChIKey is HFIQBSPXSSOSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6O5/c18-16(19,20)15(17(21,22)23)28-10-3-1-2-8(6-10)9-4-5-11(13(24)25)12(7-9)14(26)27/h1-7,15H,(H,24,25)(H,26,27).
What are the key properties of 4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]phthalic acid?
4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]phthalic acid has a molecular weight of 408.25 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]phthalic acid is sourced from PubChem (CID 150408794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).