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

C10H9ClF3NO4 — CID 171865204

IUPACmethyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(Cl)nc(C(F)(F)F)c1
InChIInChI=1S/C10H9ClF3NO4/c1-19-9(18)8(17)7(16)4-2-5(10(12,13)14)15-6(11)3-4/h2-3,7-8,16-17H,1H3
InChIKeyUSIYFAHHOCVBNL-UHFFFAOYSA-N
MW299.63 g/mol
LogP1.32
Rot. Bonds3

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

methyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate (PubChem CID 171865204) has the molecular formula C10H9ClF3NO4 and a molecular weight of 299.63 g/mol. Its IUPAC name is methyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate
PubChem CID171865204
Molecular FormulaC10H9ClF3NO4
Molecular Weight299.63 g/mol
Exact Mass299.02
IUPAC Namemethyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(Cl)nc(C(F)(F)F)c1
InChIInChI=1S/C10H9ClF3NO4/c1-19-9(18)8(17)7(16)4-2-5(10(12,13)14)15-6(11)3-4/h2-3,7-8,16-17H,1H3
InChIKeyUSIYFAHHOCVBNL-UHFFFAOYSA-N
XLogP1.32
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.63
LogP ≤ 51.32
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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Related Compounds

Ethyl 3-(6-chloro-2-pyridyl)-3-hydroxy-2-((4-(trifluoromethyl)phenyl)methyl)propionate
CID 22261773
Methyl 3-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-3-hydroxypropanoate
CID 117924463
Ethyl 3-(2,6-dichloropyridin-4-yl)-2,2-difluoro-3-hydroxybutanoate
CID 139349804
Ethyl 4-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-hydroxybutanoate
CID 176411574
1-[2-Chloro-6-(trifluoromethyl)-3-pyridinyl]-2-methoxy-2-methylbutan-1-ol
CID 105744607
2-[2-Chloro-6-(trifluoromethyl)-3-pyridinyl]-2-hydroxyacetic acid
CID 106971596
Ethyl 2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-hydroxyacetate
CID 106971597
2-[2-Chloro-6-(trifluoromethyl)-3-pyridinyl]-2-hydroxyacetaldehyde
CID 106971598
1-[2-Chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]ethanol
CID 106971993
1-[2-Chloro-6-(trifluoromethyl)-3-pyridinyl]-3-methoxypropan-1-ol
CID 106972093
1-[2-Chloro-6-(trifluoromethyl)-3-pyridinyl]-2-methoxyethanol
CID 106972109
1-[2-Chloro-6-(trifluoromethyl)-3-pyridinyl]-2-(2,2,2-trifluoroethoxy)ethanol
CID 106972116

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate (CID 171865204) is methyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1cc(Cl)nc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate?
The InChIKey is USIYFAHHOCVBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO4/c1-19-9(18)8(17)7(16)4-2-5(10(12,13)14)15-6(11)3-4/h2-3,7-8,16-17H,1H3.
What are the key properties of methyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate?
methyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate has a molecular weight of 299.63 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroxypropanoate is sourced from PubChem (CID 171865204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).