4-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]phenoxy]methyl]benzoic acid

C26H22F7NO5 — CID 23506021

IUPAC4-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
InChIInChI=1S/C26H22F7NO5/c27-24(28)26(32,33)39-21-6-1-3-17(11-21)13-34(14-22(35)25(29,30)31)19-4-2-5-20(12-19)38-15-16-7-9-18(10-8-16)23(36)37/h1-12,22,24,35H,13-15H2,(H,36,37)
InChIKeyXCMMOSIXLUWKQY-UHFFFAOYSA-N
MW561.45 g/mol
LogP6.13
Rot. Bonds12

About 4-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]phenoxy]methyl]benzoic acid

4-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]phenoxy]methyl]benzoic acid (PubChem CID 23506021) has the molecular formula C26H22F7NO5 and a molecular weight of 561.45 g/mol. Its IUPAC name is 4-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]phenoxy]methyl]benzoic acid
PubChem CID23506021
Molecular FormulaC26H22F7NO5
Molecular Weight561.45 g/mol
Exact Mass561.14
IUPAC Name4-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
InChIInChI=1S/C26H22F7NO5/c27-24(28)26(32,33)39-21-6-1-3-17(11-21)13-34(14-22(35)25(29,30)31)19-4-2-5-20(12-19)38-15-16-7-9-18(10-8-16)23(36)37/h1-12,22,24,35H,13-15H2,(H,36,37)
InChIKeyXCMMOSIXLUWKQY-UHFFFAOYSA-N
XLogP6.13
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.45
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]phenoxy]methyl]benzoic acid (CID 23506021) is 4-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]phenoxy]methyl]benzoic acid?
The InChIKey is XCMMOSIXLUWKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F7NO5/c27-24(28)26(32,33)39-21-6-1-3-17(11-21)13-34(14-22(35)25(29,30)31)19-4-2-5-20(12-19)38-15-16-7-9-18(10-8-16)23(36)37/h1-12,22,24,35H,13-15H2,(H,36,37).
What are the key properties of 4-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]phenoxy]methyl]benzoic acid?
4-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]phenoxy]methyl]benzoic acid has a molecular weight of 561.45 g/mol, XLogP of 6.13, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 23506021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).