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

C9H7ClF3NO4 — CID 134681720

IUPAC3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid
SMILESCOc1cnc(C(=O)O)c(CCl)c1OC(F)(F)F
InChIInChI=1S/C9H7ClF3NO4/c1-17-5-3-14-6(8(15)16)4(2-10)7(5)18-9(11,12)13/h3H,2H2,1H3,(H,15,16)
InChIKeyAFZJUPVHOAMIGL-UHFFFAOYSA-N
MW285.61 g/mol
LogP2.43
Rot. Bonds4

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

3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid (PubChem CID 134681720) has the molecular formula C9H7ClF3NO4 and a molecular weight of 285.61 g/mol. Its IUPAC name is 3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid
PubChem CID134681720
Molecular FormulaC9H7ClF3NO4
Molecular Weight285.61 g/mol
Exact Mass285.00
IUPAC Name3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid
SMILESCOc1cnc(C(=O)O)c(CCl)c1OC(F)(F)F
InChIInChI=1S/C9H7ClF3NO4/c1-17-5-3-14-6(8(15)16)4(2-10)7(5)18-9(11,12)13/h3H,2H2,1H3,(H,15,16)
InChIKeyAFZJUPVHOAMIGL-UHFFFAOYSA-N
XLogP2.43
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.61
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-4-fluoro-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134658890
3-(chloromethyl)-5-methoxy-2-methyl-4-(trifluoromethoxy)pyridine
CID 130113393
methyl 2-[3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679506
methyl 3-(fluoromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134665380
4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134669953
5-(chloromethyl)-3-hydroxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134666145
2-(aminomethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118848308
2-[4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134682584
methyl 2-[2-(chloromethyl)-5-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134668336
3-methoxy-5-methyl-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134665085
5-(chloromethyl)-4-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 134682439
5-(chloromethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 134671813

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid?
The IUPAC name of 3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid (CID 134681720) is 3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid?
The canonical SMILES for 3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid is COc1cnc(C(=O)O)c(CCl)c1OC(F)(F)F.
What is the InChIKey of 3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid?
The InChIKey is AFZJUPVHOAMIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO4/c1-17-5-3-14-6(8(15)16)4(2-10)7(5)18-9(11,12)13/h3H,2H2,1H3,(H,15,16).
What are the key properties of 3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid?
3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid has a molecular weight of 285.61 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 134681720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).