ethyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate

C11H11ClF3NO4 — CID 171867247

IUPACethyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cc(Cl)nc(C(F)(F)F)c1
InChIInChI=1S/C11H11ClF3NO4/c1-2-20-10(19)9(18)8(17)5-3-6(11(13,14)15)16-7(12)4-5/h3-4,8-9,17-18H,2H2,1H3
InChIKeyDVZXAFCCALOAPY-UHFFFAOYSA-N
MW313.66 g/mol
LogP1.71
Rot. Bonds4

About ethyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate

ethyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate (PubChem CID 171867247) has the molecular formula C11H11ClF3NO4 and a molecular weight of 313.66 g/mol. Its IUPAC name is ethyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate
PubChem CID171867247
Molecular FormulaC11H11ClF3NO4
Molecular Weight313.66 g/mol
Exact Mass313.03
IUPAC Nameethyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cc(Cl)nc(C(F)(F)F)c1
InChIInChI=1S/C11H11ClF3NO4/c1-2-20-10(19)9(18)8(17)5-3-6(11(13,14)15)16-7(12)4-5/h3-4,8-9,17-18H,2H2,1H3
InChIKeyDVZXAFCCALOAPY-UHFFFAOYSA-N
XLogP1.71
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.66
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate (CID 171867247) is ethyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1cc(Cl)nc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate?
The InChIKey is DVZXAFCCALOAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO4/c1-2-20-10(19)9(18)8(17)5-3-6(11(13,14)15)16-7(12)4-5/h3-4,8-9,17-18H,2H2,1H3.
What are the key properties of ethyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate?
ethyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate has a molecular weight of 313.66 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate is sourced from PubChem (CID 171867247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).