3-fluoro-4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide

C17H12F7NO2 — CID 158189564

IUPAC3-fluoro-4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide
SMILESCC(F)(F)C(F)(F)C(F)(F)c1ccc(Oc2ccc(C(N)=O)cc2F)cc1
InChIInChI=1S/C17H12F7NO2/c1-15(19,20)17(23,24)16(21,22)10-3-5-11(6-4-10)27-13-7-2-9(14(25)26)8-12(13)18/h2-8H,1H3,(H2,25,26)
InChIKeyFZOPLXBDJAJETO-UHFFFAOYSA-N
MW395.27 g/mol
LogP5.10
Rot. Bonds6

About 3-fluoro-4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide

3-fluoro-4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide (PubChem CID 158189564) has the molecular formula C17H12F7NO2 and a molecular weight of 395.27 g/mol. Its IUPAC name is 3-fluoro-4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide.

Molecular Properties

Compound Name3-fluoro-4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide
PubChem CID158189564
Molecular FormulaC17H12F7NO2
Molecular Weight395.27 g/mol
Exact Mass395.08
IUPAC Name3-fluoro-4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide
SMILESCC(F)(F)C(F)(F)C(F)(F)c1ccc(Oc2ccc(C(N)=O)cc2F)cc1
InChIInChI=1S/C17H12F7NO2/c1-15(19,20)17(23,24)16(21,22)10-3-5-11(6-4-10)27-13-7-2-9(14(25)26)8-12(13)18/h2-8H,1H3,(H2,25,26)
InChIKeyFZOPLXBDJAJETO-UHFFFAOYSA-N
XLogP5.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.27
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzamide
CID 146305959
4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide
CID 159342881
3-fluoro-4-(4-formylphenoxy)benzamide
CID 57352536
3-fluoro-4-(4-hydroxyphenoxy)benzamide
CID 60870089
methyl 3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate
CID 142415335
1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]ethanone
CID 142414912
ethyl 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluorobenzoate
CID 142415329
4-[4-(1,1-difluoroethyl)phenoxy]-3-fluoro-N,N-dimethylbenzamide
CID 162134350
3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid
CID 146305965
4-(4-tert-butylphenoxy)-3-fluoro-N,N-dimethylbenzamide
CID 146306005
3-fluoro-4-[4-(2-hydroxyethyl)phenoxy]benzamide
CID 107709668
4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-N,N-dimethylbenzamide
CID 161222669

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide?
The IUPAC name of 3-fluoro-4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide (CID 158189564) is 3-fluoro-4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide.
What is the SMILES notation for 3-fluoro-4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide?
The canonical SMILES for 3-fluoro-4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide is CC(F)(F)C(F)(F)C(F)(F)c1ccc(Oc2ccc(C(N)=O)cc2F)cc1.
What is the InChIKey of 3-fluoro-4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide?
The InChIKey is FZOPLXBDJAJETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F7NO2/c1-15(19,20)17(23,24)16(21,22)10-3-5-11(6-4-10)27-13-7-2-9(14(25)26)8-12(13)18/h2-8H,1H3,(H2,25,26).
What are the key properties of 3-fluoro-4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide?
3-fluoro-4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide has a molecular weight of 395.27 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide is sourced from PubChem (CID 158189564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).