2-[2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid

C9H7ClF3NO4 — CID 118821173

IUPAC2-[2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid
SMILESO=C(O)Cc1cc(=O)[nH]c(CCl)c1OC(F)(F)F
InChIInChI=1S/C9H7ClF3NO4/c10-3-5-8(18-9(11,12)13)4(2-7(16)17)1-6(15)14-5/h1H,2-3H2,(H,14,15)(H,16,17)
InChIKeyHYMJMLIVGVVNGZ-UHFFFAOYSA-N
MW285.61 g/mol
LogP1.64
Rot. Bonds4

About 2-[2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid

2-[2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid (PubChem CID 118821173) has the molecular formula C9H7ClF3NO4 and a molecular weight of 285.61 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid
PubChem CID118821173
Molecular FormulaC9H7ClF3NO4
Molecular Weight285.61 g/mol
Exact Mass285.00
IUPAC Name2-[2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid
SMILESO=C(O)Cc1cc(=O)[nH]c(CCl)c1OC(F)(F)F
InChIInChI=1S/C9H7ClF3NO4/c10-3-5-8(18-9(11,12)13)4(2-7(16)17)1-6(15)14-5/h1H,2-3H2,(H,14,15)(H,16,17)
InChIKeyHYMJMLIVGVVNGZ-UHFFFAOYSA-N
XLogP1.64
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.61
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetic acid
CID 134664501
2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid
CID 118826861
2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde
CID 130112501
2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 118832470
2-[2-(bromomethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid
CID 118821305
methyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134679042
2-(chloromethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridin-4-one
CID 118849661
2-[6-(chloromethyl)-3-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 134676110
2-[2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 118826870
2-[4-(bromomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile
CID 134678432
2-[6-(chloromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid
CID 134667110
2-[4-(chloromethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118835497

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid?
The IUPAC name of 2-[2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid (CID 118821173) is 2-[2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid?
The canonical SMILES for 2-[2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid is O=C(O)Cc1cc(=O)[nH]c(CCl)c1OC(F)(F)F.
What is the InChIKey of 2-[2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid?
The InChIKey is HYMJMLIVGVVNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO4/c10-3-5-8(18-9(11,12)13)4(2-7(16)17)1-6(15)14-5/h1H,2-3H2,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid?
2-[2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid has a molecular weight of 285.61 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid is sourced from PubChem (CID 118821173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).