methyl 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoate

C11H12F3NO3 — CID 55026654

IUPACmethyl 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoate
SMILESCOC(=O)CCCn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C11H12F3NO3/c1-18-10(17)3-2-6-15-7-8(11(12,13)14)4-5-9(15)16/h4-5,7H,2-3,6H2,1H3
InChIKeyCJFQNXQIMONKTM-UHFFFAOYSA-N
MW263.21 g/mol
LogP1.82
Rot. Bonds4

About methyl 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoate

methyl 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoate (PubChem CID 55026654) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is methyl 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoate
PubChem CID55026654
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Namemethyl 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoate
SMILESCOC(=O)CCCn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C11H12F3NO3/c1-18-10(17)3-2-6-15-7-8(11(12,13)14)4-5-9(15)16/h4-5,7H,2-3,6H2,1H3
InChIKeyCJFQNXQIMONKTM-UHFFFAOYSA-N
XLogP1.82
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoate?
The IUPAC name of methyl 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoate (CID 55026654) is methyl 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoate.
What is the SMILES notation for methyl 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoate?
The canonical SMILES for methyl 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoate is COC(=O)CCCn1cc(C(F)(F)F)ccc1=O.
What is the InChIKey of methyl 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoate?
The InChIKey is CJFQNXQIMONKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c1-18-10(17)3-2-6-15-7-8(11(12,13)14)4-5-9(15)16/h4-5,7H,2-3,6H2,1H3.
What are the key properties of methyl 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoate?
methyl 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoate has a molecular weight of 263.21 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoate is sourced from PubChem (CID 55026654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).