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

C8H5ClF3NO4 — CID 134666145

IUPAC5-(chloromethyl)-3-hydroxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncc(CCl)c(OC(F)(F)F)c1O
InChIInChI=1S/C8H5ClF3NO4/c9-1-3-2-13-4(7(15)16)5(14)6(3)17-8(10,11)12/h2,14H,1H2,(H,15,16)
InChIKeyPCSSDJBPXPXLLN-UHFFFAOYSA-N
MW271.58 g/mol
LogP2.12
Rot. Bonds3

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

5-(chloromethyl)-3-hydroxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid (PubChem CID 134666145) has the molecular formula C8H5ClF3NO4 and a molecular weight of 271.58 g/mol. Its IUPAC name is 5-(chloromethyl)-3-hydroxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(chloromethyl)-3-hydroxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid
PubChem CID134666145
Molecular FormulaC8H5ClF3NO4
Molecular Weight271.58 g/mol
Exact Mass270.99
IUPAC Name5-(chloromethyl)-3-hydroxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncc(CCl)c(OC(F)(F)F)c1O
InChIInChI=1S/C8H5ClF3NO4/c9-1-3-2-13-4(7(15)16)5(14)6(3)17-8(10,11)12/h2,14H,1H2,(H,15,16)
InChIKeyPCSSDJBPXPXLLN-UHFFFAOYSA-N
XLogP2.12
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.58
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 134682439
5-(chloromethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 134671813
5-(difluoromethyl)-3-hydroxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134677793
5-(fluoromethyl)-4-iodo-3-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134667317
3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134681720
2-(chloromethyl)-5-(hydroxymethyl)-4-(trifluoromethoxy)pyridin-3-ol
CID 118838341
5-(chloromethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134681159
3-(chloromethyl)-4-fluoro-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134658890
5-(bromomethyl)-3-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134670456
methyl 5-(chloromethyl)-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134669027
methyl 5-(chloromethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134668327
5-(chloromethyl)-2-fluoro-4-(trifluoromethoxy)-3-(trifluoromethyl)pyridine
CID 134658888

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-hydroxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid?
The IUPAC name of 5-(chloromethyl)-3-hydroxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid (CID 134666145) is 5-(chloromethyl)-3-hydroxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(chloromethyl)-3-hydroxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid?
The canonical SMILES for 5-(chloromethyl)-3-hydroxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid is O=C(O)c1ncc(CCl)c(OC(F)(F)F)c1O.
What is the InChIKey of 5-(chloromethyl)-3-hydroxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid?
The InChIKey is PCSSDJBPXPXLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO4/c9-1-3-2-13-4(7(15)16)5(14)6(3)17-8(10,11)12/h2,14H,1H2,(H,15,16).
What are the key properties of 5-(chloromethyl)-3-hydroxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid?
5-(chloromethyl)-3-hydroxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid has a molecular weight of 271.58 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-hydroxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 134666145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).