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

C9H4ClF6NO3 — CID 134671813

IUPAC5-(chloromethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncc(CCl)c(C(F)(F)F)c1OC(F)(F)F
InChIInChI=1S/C9H4ClF6NO3/c10-1-3-2-17-5(7(18)19)6(20-9(14,15)16)4(3)8(11,12)13/h2H,1H2,(H,18,19)
InChIKeyQENPUFSDJMLMQJ-UHFFFAOYSA-N
MW323.58 g/mol
LogP3.44
Rot. Bonds3

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

5-(chloromethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 134671813) has the molecular formula C9H4ClF6NO3 and a molecular weight of 323.58 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(chloromethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID134671813
Molecular FormulaC9H4ClF6NO3
Molecular Weight323.58 g/mol
Exact Mass322.98
IUPAC Name5-(chloromethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncc(CCl)c(C(F)(F)F)c1OC(F)(F)F
InChIInChI=1S/C9H4ClF6NO3/c10-1-3-2-17-5(7(18)19)6(20-9(14,15)16)4(3)8(11,12)13/h2H,1H2,(H,18,19)
InChIKeyQENPUFSDJMLMQJ-UHFFFAOYSA-N
XLogP3.44
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.58
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-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

5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 134682439
5-(chloromethyl)-3-hydroxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134666145
5-(fluoromethyl)-4-iodo-3-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134667317
methyl 5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 134663702
5-(chloromethyl)-2-fluoro-4-(trifluoromethoxy)-3-(trifluoromethyl)pyridine
CID 134658888
3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134681720
ethyl 2-[5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 134665355
[5-(chloromethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]methanol
CID 134671793
3-(chloromethyl)-4-fluoro-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134658890
methyl 5-(chloromethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate
CID 134668049
5-(bromomethyl)-3-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134670456
3-methoxy-5-methyl-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134665085

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 5-(chloromethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylic acid (CID 134671813) is 5-(chloromethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(chloromethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-(chloromethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylic acid is O=C(O)c1ncc(CCl)c(C(F)(F)F)c1OC(F)(F)F.
What is the InChIKey of 5-(chloromethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is QENPUFSDJMLMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF6NO3/c10-1-3-2-17-5(7(18)19)6(20-9(14,15)16)4(3)8(11,12)13/h2H,1H2,(H,18,19).
What are the key properties of 5-(chloromethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylic acid?
5-(chloromethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 323.58 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 134671813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).