butyl 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanoate

C13H16F3NO3 — CID 71604472

IUPACbutyl 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanoate
SMILESCCCCOC(=O)CCn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C13H16F3NO3/c1-2-3-9-20-11(18)6-8-17-7-4-5-10(12(17)19)13(14,15)16/h4-5,7H,2-3,6,8-9H2,1H3
InChIKeyGEOPDYUSOWDCPH-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.60
Rot. Bonds6

About butyl 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanoate

butyl 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanoate (PubChem CID 71604472) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is butyl 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanoate.

Molecular Properties

Compound Namebutyl 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanoate
PubChem CID71604472
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Namebutyl 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanoate
SMILESCCCCOC(=O)CCn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C13H16F3NO3/c1-2-3-9-20-11(18)6-8-17-7-4-5-10(12(17)19)13(14,15)16/h4-5,7H,2-3,6,8-9H2,1H3
InChIKeyGEOPDYUSOWDCPH-UHFFFAOYSA-N
XLogP2.60
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanoate?
The IUPAC name of butyl 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanoate (CID 71604472) is butyl 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanoate.
What is the SMILES notation for butyl 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanoate?
The canonical SMILES for butyl 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanoate is CCCCOC(=O)CCn1cccc(C(F)(F)F)c1=O.
What is the InChIKey of butyl 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanoate?
The InChIKey is GEOPDYUSOWDCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-2-3-9-20-11(18)6-8-17-7-4-5-10(12(17)19)13(14,15)16/h4-5,7H,2-3,6,8-9H2,1H3.
What are the key properties of butyl 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanoate?
butyl 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanoate has a molecular weight of 291.27 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanoate is sourced from PubChem (CID 71604472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).