4-[2,6-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid

C17H12F6O4 — CID 134153562

IUPAC4-[2,6-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2cc(OC(F)(F)F)ccc2F)cc1F
InChIInChI=1S/C17H12F6O4/c18-12-4-3-10(27-17(21,22)23)8-11(12)9-6-13(19)16(14(20)7-9)26-5-1-2-15(24)25/h3-4,6-8H,1-2,5H2,(H,24,25)
InChIKeyIJJBCZREWOBDBI-UHFFFAOYSA-N
MW394.27 g/mol
LogP4.91
Rot. Bonds7

About 4-[2,6-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid

4-[2,6-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid (PubChem CID 134153562) has the molecular formula C17H12F6O4 and a molecular weight of 394.27 g/mol. Its IUPAC name is 4-[2,6-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2,6-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid
PubChem CID134153562
Molecular FormulaC17H12F6O4
Molecular Weight394.27 g/mol
Exact Mass394.06
IUPAC Name4-[2,6-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2cc(OC(F)(F)F)ccc2F)cc1F
InChIInChI=1S/C17H12F6O4/c18-12-4-3-10(27-17(21,22)23)8-11(12)9-6-13(19)16(14(20)7-9)26-5-1-2-15(24)25/h3-4,6-8H,1-2,5H2,(H,24,25)
InChIKeyIJJBCZREWOBDBI-UHFFFAOYSA-N
XLogP4.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Benzyloxyphenyl)propionic acid
CID 561372
2-[(1S)-5-{3-[4-(trifluoromethyl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110419
2-[(1S)-5-{3-[4-(trifluoromethoxy)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110512
3-[4-(2-Ethylbutoxy)phenyl]-3-phenylpropanoic acid
CID 16738034
3-[4-(2-Methylbutoxy)phenyl]-3-phenylpropanoic acid
CID 16747701
1,1,1-Trifluoro-8-(4-biphenylyloxy)-2-octanone
CID 44341053
8-(Biphenyl-4-yloxy)-2-oxo-octanoic acid
CID 44341224
(2S,3R)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid
CID 134465732
(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid
CID 134465785
(2R,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid
CID 134465794
3-[4-(3-Methoxypropoxy)phenyl]-3-phenylpropanoic acid
CID 16735096
3-{4-[(3-Methylbut-3-en-1-yl)oxy]phenyl}-3-phenylpropanoic acid
CID 16735109

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid?
The IUPAC name of 4-[2,6-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid (CID 134153562) is 4-[2,6-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2,6-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2,6-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid is O=C(O)CCCOc1c(F)cc(-c2cc(OC(F)(F)F)ccc2F)cc1F.
What is the InChIKey of 4-[2,6-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid?
The InChIKey is IJJBCZREWOBDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6O4/c18-12-4-3-10(27-17(21,22)23)8-11(12)9-6-13(19)16(14(20)7-9)26-5-1-2-15(24)25/h3-4,6-8H,1-2,5H2,(H,24,25).
What are the key properties of 4-[2,6-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid?
4-[2,6-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid has a molecular weight of 394.27 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid is sourced from PubChem (CID 134153562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).