2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid

C8H5ClF3NO4 — CID 118826861

IUPAC2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(=O)[nH]c(CCl)c1OC(F)(F)F
InChIInChI=1S/C8H5ClF3NO4/c9-2-4-6(17-8(10,11)12)3(7(15)16)1-5(14)13-4/h1H,2H2,(H,13,14)(H,15,16)
InChIKeyYIEGLDWMILCMPU-UHFFFAOYSA-N
MW271.58 g/mol
LogP1.71
Rot. Bonds3

About 2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid

2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid (PubChem CID 118826861) has the molecular formula C8H5ClF3NO4 and a molecular weight of 271.58 g/mol. Its IUPAC name is 2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid
PubChem CID118826861
Molecular FormulaC8H5ClF3NO4
Molecular Weight271.58 g/mol
Exact Mass270.99
IUPAC Name2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(=O)[nH]c(CCl)c1OC(F)(F)F
InChIInChI=1S/C8H5ClF3NO4/c9-2-4-6(17-8(10,11)12)3(7(15)16)1-5(14)13-4/h1H,2H2,(H,13,14)(H,15,16)
InChIKeyYIEGLDWMILCMPU-UHFFFAOYSA-N
XLogP1.71
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.58
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid
CID 118821173
2-[4-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetic acid
CID 134664501
2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde
CID 130112501
2-(chloromethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridin-4-one
CID 118849661
2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 118832470
6-oxo-2-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridine-4-carboxylic acid
CID 134680514
methyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134679042
2-(chloromethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
CID 118809858
3,5-dibromo-2-(trifluoromethoxy)benzoic acid
CID 154611943
4-(difluoromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid
CID 118835212
6-(chloromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 130112451
4-amino-6-(aminomethyl)-5-(trifluoromethoxy)-1H-pyridin-2-one
CID 118834977

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid?
The IUPAC name of 2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid (CID 118826861) is 2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid?
The canonical SMILES for 2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid is O=C(O)c1cc(=O)[nH]c(CCl)c1OC(F)(F)F.
What is the InChIKey of 2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid?
The InChIKey is YIEGLDWMILCMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO4/c9-2-4-6(17-8(10,11)12)3(7(15)16)1-5(14)13-4/h1H,2H2,(H,13,14)(H,15,16).
What are the key properties of 2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid?
2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid has a molecular weight of 271.58 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid is sourced from PubChem (CID 118826861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).