ethyl 5-(3-benzoyl-2-pyridinyl)-2,2-difluoropentanoate

C19H19F2NO3 — CID 177462142

IUPACethyl 5-(3-benzoyl-2-pyridinyl)-2,2-difluoropentanoate
SMILESCCOC(=O)C(F)(F)CCCc1ncccc1C(=O)c1ccccc1
InChIInChI=1S/C19H19F2NO3/c1-2-25-18(24)19(20,21)12-6-11-16-15(10-7-13-22-16)17(23)14-8-4-3-5-9-14/h3-5,7-10,13H,2,6,11-12H2,1H3
InChIKeyKGFWLONHPQKNOL-UHFFFAOYSA-N
MW347.36 g/mol
LogP3.83
Rot. Bonds8

About ethyl 5-(3-benzoyl-2-pyridinyl)-2,2-difluoropentanoate

ethyl 5-(3-benzoyl-2-pyridinyl)-2,2-difluoropentanoate (PubChem CID 177462142) has the molecular formula C19H19F2NO3 and a molecular weight of 347.36 g/mol. Its IUPAC name is ethyl 5-(3-benzoyl-2-pyridinyl)-2,2-difluoropentanoate.

Molecular Properties

Compound Nameethyl 5-(3-benzoyl-2-pyridinyl)-2,2-difluoropentanoate
PubChem CID177462142
Molecular FormulaC19H19F2NO3
Molecular Weight347.36 g/mol
Exact Mass347.13
IUPAC Nameethyl 5-(3-benzoyl-2-pyridinyl)-2,2-difluoropentanoate
SMILESCCOC(=O)C(F)(F)CCCc1ncccc1C(=O)c1ccccc1
InChIInChI=1S/C19H19F2NO3/c1-2-25-18(24)19(20,21)12-6-11-16-15(10-7-13-22-16)17(23)14-8-4-3-5-9-14/h3-5,7-10,13H,2,6,11-12H2,1H3
InChIKeyKGFWLONHPQKNOL-UHFFFAOYSA-N
XLogP3.83
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-benzoyl-2-pyridinyl)-2,2-difluoropentanoate?
The IUPAC name of ethyl 5-(3-benzoyl-2-pyridinyl)-2,2-difluoropentanoate (CID 177462142) is ethyl 5-(3-benzoyl-2-pyridinyl)-2,2-difluoropentanoate.
What is the SMILES notation for ethyl 5-(3-benzoyl-2-pyridinyl)-2,2-difluoropentanoate?
The canonical SMILES for ethyl 5-(3-benzoyl-2-pyridinyl)-2,2-difluoropentanoate is CCOC(=O)C(F)(F)CCCc1ncccc1C(=O)c1ccccc1.
What is the InChIKey of ethyl 5-(3-benzoyl-2-pyridinyl)-2,2-difluoropentanoate?
The InChIKey is KGFWLONHPQKNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO3/c1-2-25-18(24)19(20,21)12-6-11-16-15(10-7-13-22-16)17(23)14-8-4-3-5-9-14/h3-5,7-10,13H,2,6,11-12H2,1H3.
What are the key properties of ethyl 5-(3-benzoyl-2-pyridinyl)-2,2-difluoropentanoate?
ethyl 5-(3-benzoyl-2-pyridinyl)-2,2-difluoropentanoate has a molecular weight of 347.36 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-benzoyl-2-pyridinyl)-2,2-difluoropentanoate is sourced from PubChem (CID 177462142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).