(4-chloro-5-fluoro-2-methyl-3-pyridinyl) propanoate

C9H9ClFNO2 — CID 166759753

IUPAC(4-chloro-5-fluoro-2-methyl-3-pyridinyl) propanoate
SMILESCCC(=O)Oc1c(C)ncc(F)c1Cl
InChIInChI=1S/C9H9ClFNO2/c1-3-7(13)14-9-5(2)12-4-6(11)8(9)10/h4H,3H2,1-2H3
InChIKeyDWPHJSHHBVGBQI-UHFFFAOYSA-N
MW217.63 g/mol
LogP2.50
Rot. Bonds2

About (4-chloro-5-fluoro-2-methyl-3-pyridinyl) propanoate

(4-chloro-5-fluoro-2-methyl-3-pyridinyl) propanoate (PubChem CID 166759753) has the molecular formula C9H9ClFNO2 and a molecular weight of 217.63 g/mol. Its IUPAC name is (4-chloro-5-fluoro-2-methyl-3-pyridinyl) propanoate.

Molecular Properties

Compound Name(4-chloro-5-fluoro-2-methyl-3-pyridinyl) propanoate
PubChem CID166759753
Molecular FormulaC9H9ClFNO2
Molecular Weight217.63 g/mol
Exact Mass217.03
IUPAC Name(4-chloro-5-fluoro-2-methyl-3-pyridinyl) propanoate
SMILESCCC(=O)Oc1c(C)ncc(F)c1Cl
InChIInChI=1S/C9H9ClFNO2/c1-3-7(13)14-9-5(2)12-4-6(11)8(9)10/h4H,3H2,1-2H3
InChIKeyDWPHJSHHBVGBQI-UHFFFAOYSA-N
XLogP2.50
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.63
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-5-fluoro-2-methyl-3-pyridinyl) propanoate?
The IUPAC name of (4-chloro-5-fluoro-2-methyl-3-pyridinyl) propanoate (CID 166759753) is (4-chloro-5-fluoro-2-methyl-3-pyridinyl) propanoate.
What is the SMILES notation for (4-chloro-5-fluoro-2-methyl-3-pyridinyl) propanoate?
The canonical SMILES for (4-chloro-5-fluoro-2-methyl-3-pyridinyl) propanoate is CCC(=O)Oc1c(C)ncc(F)c1Cl.
What is the InChIKey of (4-chloro-5-fluoro-2-methyl-3-pyridinyl) propanoate?
The InChIKey is DWPHJSHHBVGBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO2/c1-3-7(13)14-9-5(2)12-4-6(11)8(9)10/h4H,3H2,1-2H3.
What are the key properties of (4-chloro-5-fluoro-2-methyl-3-pyridinyl) propanoate?
(4-chloro-5-fluoro-2-methyl-3-pyridinyl) propanoate has a molecular weight of 217.63 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-5-fluoro-2-methyl-3-pyridinyl) propanoate is sourced from PubChem (CID 166759753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).