4-[3-[4-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-2-(tritiomethyl)phenoxy]propoxy]benzoic acid

C20H20F4O5 — CID 91470471

IUPAC4-[3-[4-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-2-(tritiomethyl)phenoxy]propoxy]benzoic acid
SMILES[3H]Cc1cc(C(O)(CF)C(F)(F)F)ccc1OCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H20F4O5/c1-13-11-15(19(27,12-21)20(22,23)24)5-8-17(13)29-10-2-9-28-16-6-3-14(4-7-16)18(25)26/h3-8,11,27H,2,9-10,12H2,1H3,(H,25,26)/i1T
InChIKeyADAUUHCUDMZXLC-CNRUNOGKSA-N
MW418.38 g/mol
LogP4.26
Rot. Bonds10

About 4-[3-[4-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-2-(tritiomethyl)phenoxy]propoxy]benzoic acid

4-[3-[4-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-2-(tritiomethyl)phenoxy]propoxy]benzoic acid (PubChem CID 91470471) has the molecular formula C20H20F4O5 and a molecular weight of 418.38 g/mol. Its IUPAC name is 4-[3-[4-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-2-(tritiomethyl)phenoxy]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-2-(tritiomethyl)phenoxy]propoxy]benzoic acid
PubChem CID91470471
Molecular FormulaC20H20F4O5
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name4-[3-[4-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-2-(tritiomethyl)phenoxy]propoxy]benzoic acid
SMILES[3H]Cc1cc(C(O)(CF)C(F)(F)F)ccc1OCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H20F4O5/c1-13-11-15(19(27,12-21)20(22,23)24)5-8-17(13)29-10-2-9-28-16-6-3-14(4-7-16)18(25)26/h3-8,11,27H,2,9-10,12H2,1H3,(H,25,26)/i1T
InChIKeyADAUUHCUDMZXLC-CNRUNOGKSA-N
XLogP4.26
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-2-(tritiomethyl)phenoxy]propoxy]benzoic acid?
The IUPAC name of 4-[3-[4-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-2-(tritiomethyl)phenoxy]propoxy]benzoic acid (CID 91470471) is 4-[3-[4-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-2-(tritiomethyl)phenoxy]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[4-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-2-(tritiomethyl)phenoxy]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[4-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-2-(tritiomethyl)phenoxy]propoxy]benzoic acid is [3H]Cc1cc(C(O)(CF)C(F)(F)F)ccc1OCCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[4-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-2-(tritiomethyl)phenoxy]propoxy]benzoic acid?
The InChIKey is ADAUUHCUDMZXLC-CNRUNOGKSA-N. The full InChI is InChI=1S/C20H20F4O5/c1-13-11-15(19(27,12-21)20(22,23)24)5-8-17(13)29-10-2-9-28-16-6-3-14(4-7-16)18(25)26/h3-8,11,27H,2,9-10,12H2,1H3,(H,25,26)/i1T.
What are the key properties of 4-[3-[4-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-2-(tritiomethyl)phenoxy]propoxy]benzoic acid?
4-[3-[4-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-2-(tritiomethyl)phenoxy]propoxy]benzoic acid has a molecular weight of 418.38 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-2-(tritiomethyl)phenoxy]propoxy]benzoic acid is sourced from PubChem (CID 91470471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).