methyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate

C17H13F6NO3 — CID 147220326

IUPACmethyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(C)(F)F)cc2)nc1
InChIInChI=1S/C17H13F6NO3/c1-15(18,19)17(22,23)16(20,21)11-4-6-12(7-5-11)27-13-8-3-10(9-24-13)14(25)26-2/h3-9H,1-2H3
InChIKeyCGYAGYPQVZRJME-UHFFFAOYSA-N
MW393.28 g/mol
LogP5.04
Rot. Bonds6

About methyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate

methyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate (PubChem CID 147220326) has the molecular formula C17H13F6NO3 and a molecular weight of 393.28 g/mol. Its IUPAC name is methyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate
PubChem CID147220326
Molecular FormulaC17H13F6NO3
Molecular Weight393.28 g/mol
Exact Mass393.08
IUPAC Namemethyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(C)(F)F)cc2)nc1
InChIInChI=1S/C17H13F6NO3/c1-15(18,19)17(22,23)16(20,21)11-4-6-12(7-5-11)27-13-8-3-10(9-24-13)14(25)26-2/h3-9H,1-2H3
InChIKeyCGYAGYPQVZRJME-UHFFFAOYSA-N
XLogP5.04
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.28
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate
CID 161046198
6-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]-N-methylpyridine-3-carboxamide
CID 146305828
methyl 6-(4-methylphenoxy)pyridine-3-carboxylate
CID 123190451
methyl 6-[4-(2-amino-2-methylpropyl)phenoxy]pyridine-3-carboxylate
CID 70243352
4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide
CID 159342881
methyl 4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate
CID 142415405
N-hydroxy-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 135313676
1-[5-fluoro-6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-3-pyridinyl]propan-1-one
CID 158413383
ethyl 6-[4-(2-methylbutan-2-yl)phenoxy]pyridine-3-carboxylate
CID 130434959
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
methyl 4-[[5-(hydroxymethyl)-2-pyridinyl]oxy]benzoate
CID 138986702
N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24531729

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate (CID 147220326) is methyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate is COC(=O)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(C)(F)F)cc2)nc1.
What is the InChIKey of methyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate?
The InChIKey is CGYAGYPQVZRJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6NO3/c1-15(18,19)17(22,23)16(20,21)11-4-6-12(7-5-11)27-13-8-3-10(9-24-13)14(25)26-2/h3-9H,1-2H3.
What are the key properties of methyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate?
methyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate has a molecular weight of 393.28 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate is sourced from PubChem (CID 147220326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).