3-(chloromethyl)-4-fluoro-5-(trifluoromethoxy)pyridine-2-carboxylic acid

C8H4ClF4NO3 — CID 134658890

IUPAC3-(chloromethyl)-4-fluoro-5-(trifluoromethoxy)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncc(OC(F)(F)F)c(F)c1CCl
InChIInChI=1S/C8H4ClF4NO3/c9-1-3-5(10)4(17-8(11,12)13)2-14-6(3)7(15)16/h2H,1H2,(H,15,16)
InChIKeyIGEPOKCPUFKZRI-UHFFFAOYSA-N
MW273.57 g/mol
LogP2.56
Rot. Bonds3

About 3-(chloromethyl)-4-fluoro-5-(trifluoromethoxy)pyridine-2-carboxylic acid

3-(chloromethyl)-4-fluoro-5-(trifluoromethoxy)pyridine-2-carboxylic acid (PubChem CID 134658890) has the molecular formula C8H4ClF4NO3 and a molecular weight of 273.57 g/mol. Its IUPAC name is 3-(chloromethyl)-4-fluoro-5-(trifluoromethoxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(chloromethyl)-4-fluoro-5-(trifluoromethoxy)pyridine-2-carboxylic acid
PubChem CID134658890
Molecular FormulaC8H4ClF4NO3
Molecular Weight273.57 g/mol
Exact Mass272.98
IUPAC Name3-(chloromethyl)-4-fluoro-5-(trifluoromethoxy)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncc(OC(F)(F)F)c(F)c1CCl
InChIInChI=1S/C8H4ClF4NO3/c9-1-3-5(10)4(17-8(11,12)13)2-14-6(3)7(15)16/h2H,1H2,(H,15,16)
InChIKeyIGEPOKCPUFKZRI-UHFFFAOYSA-N
XLogP2.56
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.57
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134681720
4-fluoro-3-nitro-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 118799511
3-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134672974
5-(chloromethyl)-3-hydroxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134666145
4-chloro-3-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 118805459
4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134669953
4-amino-3-methyl-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 118811808
5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 134682439
5-(chloromethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 134671813
3-chloro-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 130089873
4-(chloromethyl)-5-(difluoromethyl)-3-fluoropyridine-2-carboxylic acid
CID 130082328
3-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134669064

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-fluoro-5-(trifluoromethoxy)pyridine-2-carboxylic acid?
The IUPAC name of 3-(chloromethyl)-4-fluoro-5-(trifluoromethoxy)pyridine-2-carboxylic acid (CID 134658890) is 3-(chloromethyl)-4-fluoro-5-(trifluoromethoxy)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(chloromethyl)-4-fluoro-5-(trifluoromethoxy)pyridine-2-carboxylic acid?
The canonical SMILES for 3-(chloromethyl)-4-fluoro-5-(trifluoromethoxy)pyridine-2-carboxylic acid is O=C(O)c1ncc(OC(F)(F)F)c(F)c1CCl.
What is the InChIKey of 3-(chloromethyl)-4-fluoro-5-(trifluoromethoxy)pyridine-2-carboxylic acid?
The InChIKey is IGEPOKCPUFKZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF4NO3/c9-1-3-5(10)4(17-8(11,12)13)2-14-6(3)7(15)16/h2H,1H2,(H,15,16).
What are the key properties of 3-(chloromethyl)-4-fluoro-5-(trifluoromethoxy)pyridine-2-carboxylic acid?
3-(chloromethyl)-4-fluoro-5-(trifluoromethoxy)pyridine-2-carboxylic acid has a molecular weight of 273.57 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-fluoro-5-(trifluoromethoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 134658890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).