2-[4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetic acid

C10H9ClF3NO4 — CID 134682584

IUPAC2-[4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
SMILESCOc1c(OC(F)(F)F)ncc(CC(=O)O)c1CCl
InChIInChI=1S/C10H9ClF3NO4/c1-18-8-6(3-11)5(2-7(16)17)4-15-9(8)19-10(12,13)14/h4H,2-3H2,1H3,(H,16,17)
InChIKeyRIVAQFMHDZOOPB-UHFFFAOYSA-N
MW299.63 g/mol
LogP2.35
Rot. Bonds5

About 2-[4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetic acid

2-[4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetic acid (PubChem CID 134682584) has the molecular formula C10H9ClF3NO4 and a molecular weight of 299.63 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
PubChem CID134682584
Molecular FormulaC10H9ClF3NO4
Molecular Weight299.63 g/mol
Exact Mass299.02
IUPAC Name2-[4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
SMILESCOc1c(OC(F)(F)F)ncc(CC(=O)O)c1CCl
InChIInChI=1S/C10H9ClF3NO4/c1-18-8-6(3-11)5(2-7(16)17)4-15-9(8)19-10(12,13)14/h4H,2-3H2,1H3,(H,16,17)
InChIKeyRIVAQFMHDZOOPB-UHFFFAOYSA-N
XLogP2.35
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.63
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134669953
4-(chloromethyl)-3-methoxy-5-nitro-2-(trifluoromethoxy)pyridine
CID 134681996
[5-(aminomethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]methanol
CID 134664983
[5-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]methanol
CID 134661940
2-[4-(aminomethyl)-5-methyl-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118824185
methyl 2-[5-(chloromethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 134673172
2-[4-iodo-5-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134680637
3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134681720
2-[4-(aminomethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118807259
methyl 5-(chloromethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134668327
4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)pyridin-3-ol
CID 130111742
2-[6-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134682332

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetic acid (CID 134682584) is 2-[4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetic acid is COc1c(OC(F)(F)F)ncc(CC(=O)O)c1CCl.
What is the InChIKey of 2-[4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The InChIKey is RIVAQFMHDZOOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO4/c1-18-8-6(3-11)5(2-7(16)17)4-15-9(8)19-10(12,13)14/h4H,2-3H2,1H3,(H,16,17).
What are the key properties of 2-[4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetic acid?
2-[4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetic acid has a molecular weight of 299.63 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetic acid is sourced from PubChem (CID 134682584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).