3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid

C16H8F8O3 — CID 146305965

IUPAC3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C16H8F8O3/c17-11-7-8(13(25)26)1-6-12(11)27-10-4-2-9(3-5-10)14(18,15(19,20)21)16(22,23)24/h1-7H,(H,25,26)
InChIKeyCKLABHPUBGYBMX-UHFFFAOYSA-N
MW400.22 g/mol
LogP5.61
Rot. Bonds4

About 3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid

3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid (PubChem CID 146305965) has the molecular formula C16H8F8O3 and a molecular weight of 400.22 g/mol. Its IUPAC name is 3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid
PubChem CID146305965
Molecular FormulaC16H8F8O3
Molecular Weight400.22 g/mol
Exact Mass400.03
IUPAC Name3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C16H8F8O3/c17-11-7-8(13(25)26)1-6-12(11)27-10-4-2-9(3-5-10)14(18,15(19,20)21)16(22,23)24/h1-7H,(H,25,26)
InChIKeyCKLABHPUBGYBMX-UHFFFAOYSA-N
XLogP5.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.22
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-(4-hydroxyphenoxy)benzoic acid
CID 165360541
3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzamide
CID 146305959
1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]ethanone
CID 142414912
3-fluoro-4-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]benzoic acid
CID 160556906
3-fluoro-4-[4-(2-hydroxyethyl)phenoxy]benzoic acid
CID 104629499
methyl 3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate
CID 142415335
4-[4-(1,1-difluoroethyl)phenoxy]-3-fluoro-N,N-dimethylbenzamide
CID 162134350
4-(4-tert-butylphenoxy)-3-fluoro-N,N-dimethylbenzamide
CID 146306005
4-(1,3-benzodioxol-5-yloxy)-3-fluorobenzoic acid
CID 28604714
3-fluoro-4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide
CID 158189564
ethyl 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluorobenzoate
CID 142415329
3-(4-acetyl-2-fluorophenoxy)benzoic acid
CID 61395599

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid?
The IUPAC name of 3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid (CID 146305965) is 3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid?
The canonical SMILES for 3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid is O=C(O)c1ccc(Oc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid?
The InChIKey is CKLABHPUBGYBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F8O3/c17-11-7-8(13(25)26)1-6-12(11)27-10-4-2-9(3-5-10)14(18,15(19,20)21)16(22,23)24/h1-7H,(H,25,26).
What are the key properties of 3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid?
3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid has a molecular weight of 400.22 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid is sourced from PubChem (CID 146305965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).