2-[3-[2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]ethoxy]phenyl]acetic acid

C19H16F6O5 — CID 11619007

IUPAC2-[3-[2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]ethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(OCCOc2cccc(C(O)(C(F)(F)F)C(F)(F)F)c2)c1
InChIInChI=1S/C19H16F6O5/c20-18(21,22)17(28,19(23,24)25)13-4-2-6-15(11-13)30-8-7-29-14-5-1-3-12(9-14)10-16(26)27/h1-6,9,11,28H,7-8,10H2,(H,26,27)
InChIKeyKLVOJEKPOCFWRV-UHFFFAOYSA-N
MW438.32 g/mol
LogP4.08
Rot. Bonds8

About 2-[3-[2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]ethoxy]phenyl]acetic acid

2-[3-[2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]ethoxy]phenyl]acetic acid (PubChem CID 11619007) has the molecular formula C19H16F6O5 and a molecular weight of 438.32 g/mol. Its IUPAC name is 2-[3-[2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]ethoxy]phenyl]acetic acid
PubChem CID11619007
Molecular FormulaC19H16F6O5
Molecular Weight438.32 g/mol
Exact Mass438.09
IUPAC Name2-[3-[2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]ethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(OCCOc2cccc(C(O)(C(F)(F)F)C(F)(F)F)c2)c1
InChIInChI=1S/C19H16F6O5/c20-18(21,22)17(28,19(23,24)25)13-4-2-6-15(11-13)30-8-7-29-14-5-1-3-12(9-14)10-16(26)27/h1-6,9,11,28H,7-8,10H2,(H,26,27)
InChIKeyKLVOJEKPOCFWRV-UHFFFAOYSA-N
XLogP4.08
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 54.08
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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Related Compounds

2-[4-[3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]propoxy]phenyl]acetic acid
CID 141137441
2-[3-(2,2-difluoropropoxy)phenyl]acetic acid
CID 84693368
2-[3-(2-fluoro-2-methylpropoxy)phenyl]acetic acid
CID 84690473
2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid
CID 61398226
2-[3-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]acetic acid
CID 63899374
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
2-[3-(2,2,2-trifluoroethoxymethoxy)phenyl]acetic acid
CID 106704428
2-(3-octoxyphenyl)acetic acid
CID 11975056
2-[3-(bromomethoxy)phenyl]acetic acid
CID 151200250
2-(3-fluorooxyphenyl)acetic acid
CID 69494655
2-[3-(2,2,2-trifluoroacetyl)oxyphenyl]acetic acid
CID 54390666
2-[3-(2-phenylpropan-2-yloxy)phenyl]acetic acid
CID 69488903

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]ethoxy]phenyl]acetic acid (CID 11619007) is 2-[3-[2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]ethoxy]phenyl]acetic acid is O=C(O)Cc1cccc(OCCOc2cccc(C(O)(C(F)(F)F)C(F)(F)F)c2)c1.
What is the InChIKey of 2-[3-[2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]ethoxy]phenyl]acetic acid?
The InChIKey is KLVOJEKPOCFWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6O5/c20-18(21,22)17(28,19(23,24)25)13-4-2-6-15(11-13)30-8-7-29-14-5-1-3-12(9-14)10-16(26)27/h1-6,9,11,28H,7-8,10H2,(H,26,27).
What are the key properties of 2-[3-[2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]ethoxy]phenyl]acetic acid?
2-[3-[2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]ethoxy]phenyl]acetic acid has a molecular weight of 438.32 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 11619007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).