1-[5-fluoro-6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-3-pyridinyl]propan-1-one

C18H14F7NO2 — CID 158413383

IUPAC1-[5-fluoro-6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1cnc(Oc2ccc(C(F)(F)C(F)(F)C(C)(F)F)cc2)c(F)c1
InChIInChI=1S/C18H14F7NO2/c1-3-14(27)10-8-13(19)15(26-9-10)28-12-6-4-11(5-7-12)17(22,23)18(24,25)16(2,20)21/h4-9H,3H2,1-2H3
InChIKeyGZOWEGYUGKRDFG-UHFFFAOYSA-N
MW409.30 g/mol
LogP5.99
Rot. Bonds7

About 1-[5-fluoro-6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-3-pyridinyl]propan-1-one

1-[5-fluoro-6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-3-pyridinyl]propan-1-one (PubChem CID 158413383) has the molecular formula C18H14F7NO2 and a molecular weight of 409.30 g/mol. Its IUPAC name is 1-[5-fluoro-6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[5-fluoro-6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-3-pyridinyl]propan-1-one
PubChem CID158413383
Molecular FormulaC18H14F7NO2
Molecular Weight409.30 g/mol
Exact Mass409.09
IUPAC Name1-[5-fluoro-6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1cnc(Oc2ccc(C(F)(F)C(F)(F)C(C)(F)F)cc2)c(F)c1
InChIInChI=1S/C18H14F7NO2/c1-3-14(27)10-8-13(19)15(26-9-10)28-12-6-4-11(5-7-12)17(22,23)18(24,25)16(2,20)21/h4-9H,3H2,1-2H3
InChIKeyGZOWEGYUGKRDFG-UHFFFAOYSA-N
XLogP5.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.30
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[5-fluoro-6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-3-pyridinyl]propan-1-one with MolForge

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Related Compounds

1-[5-fluoro-6-(4-propan-2-ylphenoxy)-3-pyridinyl]propan-1-one
CID 158615225
ethyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate
CID 161046198
methyl 5-fluoro-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 146305884
methyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate
CID 147220326
3-fluoro-4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide
CID 158189564
4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide
CID 159342881
5-fluoro-6-(4-hexylphenoxy)pyridine-3-carboxylic acid
CID 146305775
1-[3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-1-one
CID 162250472
4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-N,N-dimethylbenzamide
CID 161222669
1-[6-[4-(2-methylbutan-2-yl)phenoxy]-3-pyridinyl]propan-1-one
CID 147995396
5-fluoro-6-(4-pentylphenoxy)pyridine-3-carboxamide
CID 146305871
5-fluoro-6-(4-propan-2-ylphenoxy)pyridine-3-carboxamide
CID 146305979

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[5-fluoro-6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-3-pyridinyl]propan-1-one (CID 158413383) is 1-[5-fluoro-6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[5-fluoro-6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[5-fluoro-6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Oc2ccc(C(F)(F)C(F)(F)C(C)(F)F)cc2)c(F)c1.
What is the InChIKey of 1-[5-fluoro-6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-3-pyridinyl]propan-1-one?
The InChIKey is GZOWEGYUGKRDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F7NO2/c1-3-14(27)10-8-13(19)15(26-9-10)28-12-6-4-11(5-7-12)17(22,23)18(24,25)16(2,20)21/h4-9H,3H2,1-2H3.
What are the key properties of 1-[5-fluoro-6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-3-pyridinyl]propan-1-one?
1-[5-fluoro-6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-3-pyridinyl]propan-1-one has a molecular weight of 409.30 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 158413383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).