pyridin-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate

C9H4F7NO2 — CID 91697536

IUPACpyridin-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(Oc1ccncc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4F7NO2/c10-7(11,8(12,13)9(14,15)16)6(18)19-5-1-3-17-4-2-5/h1-4H
InChIKeyNWBZJGSFYNSRCK-UHFFFAOYSA-N
MW291.12 g/mol
LogP2.82
Rot. Bonds3

About pyridin-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate

pyridin-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91697536) has the molecular formula C9H4F7NO2 and a molecular weight of 291.12 g/mol. Its IUPAC name is pyridin-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Namepyridin-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91697536
Molecular FormulaC9H4F7NO2
Molecular Weight291.12 g/mol
Exact Mass291.01
IUPAC Namepyridin-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(Oc1ccncc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4F7NO2/c10-7(11,8(12,13)9(14,15)16)6(18)19-5-1-3-17-4-2-5/h1-4H
InChIKeyNWBZJGSFYNSRCK-UHFFFAOYSA-N
XLogP2.82
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of pyridin-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91697536) is pyridin-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for pyridin-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for pyridin-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(Oc1ccncc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of pyridin-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is NWBZJGSFYNSRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F7NO2/c10-7(11,8(12,13)9(14,15)16)6(18)19-5-1-3-17-4-2-5/h1-4H.
What are the key properties of pyridin-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
pyridin-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 291.12 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91697536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).