methyl 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate

C10H9ClF3NO4 — CID 171864714

IUPACmethyl 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(C(F)(F)F)cnc1Cl
InChIInChI=1S/C10H9ClF3NO4/c1-19-9(18)7(17)6(16)5-2-4(10(12,13)14)3-15-8(5)11/h2-3,6-7,16-17H,1H3
InChIKeyMGZXQCQSRIIHTO-UHFFFAOYSA-N
MW299.63 g/mol
LogP1.32
Rot. Bonds3

About methyl 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate

methyl 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate (PubChem CID 171864714) has the molecular formula C10H9ClF3NO4 and a molecular weight of 299.63 g/mol. Its IUPAC name is methyl 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate
PubChem CID171864714
Molecular FormulaC10H9ClF3NO4
Molecular Weight299.63 g/mol
Exact Mass299.02
IUPAC Namemethyl 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(C(F)(F)F)cnc1Cl
InChIInChI=1S/C10H9ClF3NO4/c1-19-9(18)7(17)6(16)5-2-4(10(12,13)14)3-15-8(5)11/h2-3,6-7,16-17H,1H3
InChIKeyMGZXQCQSRIIHTO-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

methyl 2,3-dihydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]propanoate
CID 171864461
methyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171865308
1-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-(methylamino)propane-1,2-diol
CID 171858601
methyl 3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropanoate
CID 171864822
methyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171864579
3-(2-chloro-5-methoxycarbonyl-3-pyridinyl)-2,3-dihydroxypropanoic acid
CID 170824623
benzyl N-[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutyl]carbamate
CID 171889085
methyl 2-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117424988
methyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate
CID 171864563
[(2R)-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methoxy-1-oxopropan-2-yl]azanium
CID 7097279
methyl 2,3-dihydroxy-3-(5-methyl-1H-pyrazol-4-yl)propanoate
CID 171863485
methyl 2-(5-bromo-2-chloro-3-pyridinyl)-2-hydroxyacetate
CID 165351152

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate (CID 171864714) is methyl 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1cc(C(F)(F)F)cnc1Cl.
What is the InChIKey of methyl 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate?
The InChIKey is MGZXQCQSRIIHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO4/c1-19-9(18)7(17)6(16)5-2-4(10(12,13)14)3-15-8(5)11/h2-3,6-7,16-17H,1H3.
What are the key properties of methyl 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate?
methyl 3-[2-chloro-5-(trifluoromethyl)-3-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-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate is sourced from PubChem (CID 171864714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).